2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide

C13H10ClN3O4 — CID 115735377

IUPAC2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCc1ccc(O)cc1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4/c14-12-11(17(20)21)10(5-6-15-12)13(19)16-7-8-1-3-9(18)4-2-8/h1-6,18H,7H2,(H,16,19)
InChIKeyIYYYMOTWUIQPAH-UHFFFAOYSA-N
MW307.69 g/mol
LogP2.28
Rot. Bonds4

About 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide

2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide (PubChem CID 115735377) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
PubChem CID115735377
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCc1ccc(O)cc1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4/c14-12-11(17(20)21)10(5-6-15-12)13(19)16-7-8-1-3-9(18)4-2-8/h1-6,18H,7H2,(H,16,19)
InChIKeyIYYYMOTWUIQPAH-UHFFFAOYSA-N
XLogP2.28
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide
CID 113247244
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-[(4-chlorophenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 110851489
2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 107299490
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide (CID 115735377) is 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide is O=C(NCc1ccc(O)cc1)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide?
The InChIKey is IYYYMOTWUIQPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c14-12-11(17(20)21)10(5-6-15-12)13(19)16-7-8-1-3-9(18)4-2-8/h1-6,18H,7H2,(H,16,19).
What are the key properties of 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide?
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide has a molecular weight of 307.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 115735377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).