4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine

C17H16ClN7O5 — CID 162140600

IUPAC4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine
SMILESNCc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1.Nc1nccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3.C5H4ClN3O2/c13-7-8-1-3-9(4-2-8)19-10-5-6-15-12(14)11(10)16(17)18;6-3-1-2-8-5(7)4(3)9(10)11/h1-6H,7,13H2,(H2,14,15);1-2H,(H2,7,8)
InChIKeyZJWLDCQBIOTODR-UHFFFAOYSA-N
MW433.81 g/mol
LogP3.05
Rot. Bonds5

About 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine

4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine (PubChem CID 162140600) has the molecular formula C17H16ClN7O5 and a molecular weight of 433.81 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine
PubChem CID162140600
Molecular FormulaC17H16ClN7O5
Molecular Weight433.81 g/mol
Exact Mass433.09
IUPAC Name4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine
SMILESNCc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1.Nc1nccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3.C5H4ClN3O2/c13-7-8-1-3-9(4-2-8)19-10-5-6-15-12(14)11(10)16(17)18;6-3-1-2-8-5(7)4(3)9(10)11/h1-6H,7,13H2,(H2,14,15);1-2H,(H2,7,8)
InChIKeyZJWLDCQBIOTODR-UHFFFAOYSA-N
XLogP3.05
TPSA199.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-aminophenoxy)-3-nitropyridin-2-amine;ethane
CID 91101107
4-(3-fluorophenoxy)-3-nitropyridin-2-amine
CID 141144009
[4-(3-ethoxy-2-nitrophenoxy)phenyl]methanamine
CID 106485640
3-[(2-amino-3-nitro-4-pyridinyl)oxy]benzamide
CID 59588847
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
[4-(3,5-difluoro-2-nitrophenoxy)phenyl]methanamine
CID 106485742
3-nitro-4-pentoxypyridin-2-amine
CID 67636767
9H-fluoren-9-yl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]phenyl]-N-methylcarbamate
CID 141307800
3-(4-chlorophenoxy)-2-nitroaniline
CID 80864379
3-(3-chloro-2-nitrophenoxy)pyridine
CID 104835355
[4-(2-chlorophenoxy)phenyl]methanamine
CID 5152206
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine?
The IUPAC name of 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine (CID 162140600) is 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine.
What is the SMILES notation for 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine?
The canonical SMILES for 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine is NCc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1.Nc1nccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine?
The InChIKey is ZJWLDCQBIOTODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3.C5H4ClN3O2/c13-7-8-1-3-9(4-2-8)19-10-5-6-15-12(14)11(10)16(17)18;6-3-1-2-8-5(7)4(3)9(10)11/h1-6H,7,13H2,(H2,14,15);1-2H,(H2,7,8).
What are the key properties of 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine?
4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine has a molecular weight of 433.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenoxy]-3-nitropyridin-2-amine;4-chloro-3-nitropyridin-2-amine is sourced from PubChem (CID 162140600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).