tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine

C72H110ClN15O13 — CID 159975113

IUPACtert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine
SMILESCC.CC.CC.CC.CC.CC.CC.CN.CN.CNC(=O)OC(C)(C)C.Nc1nccc(Cl)c1[N+](=O)[O-].Nc1nccc(Oc2ccccc2)c1N.Nc1nccc(Oc2ccccc2)c1[N+](=O)[O-].Nc1nccc(Oc2ccccc2)c1[N+](=O)[O-].Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C11H9N3O3.C11H11N3O.C6H13NO2.2C6H6O.C5H4ClN3O2.7C2H6.2CH5N/c2*12-11-10(14(15)16)9(6-7-13-11)17-8-4-2-1-3-5-8;12-10-9(6-7-14-11(10)13)15-8-4-2-1-3-5-8;1-6(2,3)9-5(8)7-4;2*7-6-4-2-1-3-5-6;6-3-1-2-8-5(7)4(3)9(10)11;9*1-2/h2*1-7H,(H2,12,13);1-7H,12H2,(H2,13,14);1-4H3,(H,7,8);2*1-5,7H;1-2H,(H2,7,8);7*1-2H3;2*2H2,1H3
InChIKeyOFAYWLRZJZCNLG-UHFFFAOYSA-N
MW1429.22 g/mol
LogP18.25
Rot. Bonds9

About tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine

tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine (PubChem CID 159975113) has the molecular formula C72H110ClN15O13 and a molecular weight of 1429.22 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine
PubChem CID159975113
Molecular FormulaC72H110ClN15O13
Molecular Weight1429.22 g/mol
Exact Mass1427.81
IUPAC Nametert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine
SMILESCC.CC.CC.CC.CC.CC.CC.CN.CN.CNC(=O)OC(C)(C)C.Nc1nccc(Cl)c1[N+](=O)[O-].Nc1nccc(Oc2ccccc2)c1N.Nc1nccc(Oc2ccccc2)c1[N+](=O)[O-].Nc1nccc(Oc2ccccc2)c1[N+](=O)[O-].Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C11H9N3O3.C11H11N3O.C6H13NO2.2C6H6O.C5H4ClN3O2.7C2H6.2CH5N/c2*12-11-10(14(15)16)9(6-7-13-11)17-8-4-2-1-3-5-8;12-10-9(6-7-14-11(10)13)15-8-4-2-1-3-5-8;1-6(2,3)9-5(8)7-4;2*7-6-4-2-1-3-5-6;6-3-1-2-8-5(7)4(3)9(10)11;9*1-2/h2*1-7H,(H2,12,13);1-7H,12H2,(H2,13,14);1-4H3,(H,7,8);2*1-5,7H;1-2H,(H2,7,8);7*1-2H3;2*2H2,1H3
InChIKeyOFAYWLRZJZCNLG-UHFFFAOYSA-N
XLogP18.25
TPSA469.60 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.22
LogP ≤ 518.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine
CID 162140600
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
CID 155586353
4-(4-aminophenoxy)-3-nitropyridin-2-amine;ethane
CID 91101107
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2,3-difluorophenyl]carbamate
CID 155586563
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-3-(trifluoromethoxy)phenyl]carbamate
CID 155586386
3-[(2-amino-3-nitro-4-pyridinyl)oxy]benzamide
CID 59588847
4-(3-fluorophenoxy)-3-nitropyridin-2-amine
CID 141144009
1-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;4-(4-aminophenoxy)-3-nitropyridin-2-amine;1-chloro-4-isocyanato-2-(trifluoromethyl)benzene;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2,3-diamino-4-pyridinyl)oxy]phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 159196460
N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide
CID 45140537
9H-fluoren-9-yl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]phenyl]-N-methylcarbamate
CID 141307800
fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid
CID 87369559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine?
The IUPAC name of tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine (CID 159975113) is tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine.
What is the SMILES notation for tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine?
The canonical SMILES for tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine is CC.CC.CC.CC.CC.CC.CC.CN.CN.CNC(=O)OC(C)(C)C.Nc1nccc(Cl)c1[N+](=O)[O-].Nc1nccc(Oc2ccccc2)c1N.Nc1nccc(Oc2ccccc2)c1[N+](=O)[O-].Nc1nccc(Oc2ccccc2)c1[N+](=O)[O-].Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine?
The InChIKey is OFAYWLRZJZCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9N3O3.C11H11N3O.C6H13NO2.2C6H6O.C5H4ClN3O2.7C2H6.2CH5N/c2*12-11-10(14(15)16)9(6-7-13-11)17-8-4-2-1-3-5-8;12-10-9(6-7-14-11(10)13)15-8-4-2-1-3-5-8;1-6(2,3)9-5(8)7-4;2*7-6-4-2-1-3-5-6;6-3-1-2-8-5(7)4(3)9(10)11;9*1-2/h2*1-7H,(H2,12,13);1-7H,12H2,(H2,13,14);1-4H3,(H,7,8);2*1-5,7H;1-2H,(H2,7,8);7*1-2H3;2*2H2,1H3.
What are the key properties of tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine?
tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine has a molecular weight of 1429.22 g/mol, XLogP of 18.25, 9 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine is sourced from PubChem (CID 159975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).