4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol

C39H36ClN9O10 — CID 161086113

IUPAC4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol
SMILESCNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2cccc(N)c2)ccn1.CNC(=O)c1cc(Oc2cccc([N+](=O)[O-])c2)ccn1.O=[N+]([O-])c1cccc(O)c1
InChIInChI=1S/C13H11N3O4.C13H13N3O2.C7H7ClN2O.C6H5NO3/c1-14-13(17)12-8-11(5-6-15-12)20-10-4-2-3-9(7-10)16(18)19;1-15-13(17)12-8-11(5-6-16-12)18-10-4-2-3-9(14)7-10;1-9-7(11)6-4-5(8)2-3-10-6;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3,(H,14,17);2-8H,14H2,1H3,(H,15,17);2-4H,1H3,(H,9,11);1-4,8H
InChIKeyUGNNGCVKTXPSIR-UHFFFAOYSA-N
MW826.22 g/mol
LogP6.35
Rot. Bonds9

About 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol

4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol (PubChem CID 161086113) has the molecular formula C39H36ClN9O10 and a molecular weight of 826.22 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol.

Molecular Properties

Compound Name4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol
PubChem CID161086113
Molecular FormulaC39H36ClN9O10
Molecular Weight826.22 g/mol
Exact Mass825.23
IUPAC Name4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol
SMILESCNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2cccc(N)c2)ccn1.CNC(=O)c1cc(Oc2cccc([N+](=O)[O-])c2)ccn1.O=[N+]([O-])c1cccc(O)c1
InChIInChI=1S/C13H11N3O4.C13H13N3O2.C7H7ClN2O.C6H5NO3/c1-14-13(17)12-8-11(5-6-15-12)20-10-4-2-3-9(7-10)16(18)19;1-15-13(17)12-8-11(5-6-16-12)18-10-4-2-3-9(14)7-10;1-9-7(11)6-4-5(8)2-3-10-6;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3,(H,14,17);2-8H,14H2,1H3,(H,15,17);2-4H,1H3,(H,9,11);1-4,8H
InChIKeyUGNNGCVKTXPSIR-UHFFFAOYSA-N
XLogP6.35
TPSA276.96 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.22
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-chlorophenol;4-(4-amino-3-chlorophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methane
CID 159234569
4-(5-amino-2-methylphenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;dichlorotin;4-(3-hydrazinyl-2,6-dimethylphenoxy)-N-methylpyridine-2-carboxamide;N-methyl-4-(2-methyl-5-nitrophenoxy)pyridine-2-carboxamide;2-methyl-5-nitrophenol
CID 158109343
4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;methyl 4-chloropyridine-2-carboxylate;N-methyl-4-[3-[(3,4,5-triethoxybenzoyl)amino]phenoxy]pyridine-2-carboxamide;hydrochloride
CID 159309729
4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[3-(2-aminoethyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 59685040
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;methyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 162090161
N-methyl-4-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]pyridine-2-carboxamide
CID 134154755
4-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11429828
dipotassium;1,3-dinitrobenzene;hydride;3-(3-nitrophenoxy)pyridine;oxido formate;pyridin-3-ol;3-pyridin-3-yloxyaniline
CID 159414882
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
4-[3-[[(4-methoxybenzoyl)amino]carbamoyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58858348

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol?
The IUPAC name of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol (CID 161086113) is 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol.
What is the SMILES notation for 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol?
The canonical SMILES for 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol is CNC(=O)c1cc(Cl)ccn1.CNC(=O)c1cc(Oc2cccc(N)c2)ccn1.CNC(=O)c1cc(Oc2cccc([N+](=O)[O-])c2)ccn1.O=[N+]([O-])c1cccc(O)c1.
What is the InChIKey of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol?
The InChIKey is UGNNGCVKTXPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4.C13H13N3O2.C7H7ClN2O.C6H5NO3/c1-14-13(17)12-8-11(5-6-15-12)20-10-4-2-3-9(7-10)16(18)19;1-15-13(17)12-8-11(5-6-16-12)18-10-4-2-3-9(14)7-10;1-9-7(11)6-4-5(8)2-3-10-6;8-6-3-1-2-5(4-6)7(9)10/h2-8H,1H3,(H,14,17);2-8H,14H2,1H3,(H,15,17);2-4H,1H3,(H,9,11);1-4,8H.
What are the key properties of 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol?
4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol has a molecular weight of 826.22 g/mol, XLogP of 6.35, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-N-methylpyridine-2-carboxamide;4-chloro-N-methylpyridine-2-carboxamide;N-methyl-4-(3-nitrophenoxy)pyridine-2-carboxamide;3-nitrophenol is sourced from PubChem (CID 161086113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).