6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid

C14H13N3O4 — CID 81244731

IUPAC6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
SMILESCc1cc(NCc2cccc([N+](=O)[O-])c2)c(C(=O)O)cn1
InChIInChI=1S/C14H13N3O4/c1-9-5-13(12(8-15-9)14(18)19)16-7-10-3-2-4-11(6-10)17(20)21/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19)
InChIKeyUZQJCAAKDRZPAW-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.61
Rot. Bonds5

About 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid

6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid (PubChem CID 81244731) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
PubChem CID81244731
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
SMILESCc1cc(NCc2cccc([N+](=O)[O-])c2)c(C(=O)O)cn1
InChIInChI=1S/C14H13N3O4/c1-9-5-13(12(8-15-9)14(18)19)16-7-10-3-2-4-11(6-10)17(20)21/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19)
InChIKeyUZQJCAAKDRZPAW-UHFFFAOYSA-N
XLogP2.61
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-methyl-4-(pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81232379
N-(2,5-dimethyl-4-pyridinyl)-2-(3-nitrophenyl)acetamide
CID 71912285
4-(benzylamino)-6-methylpyridine-3-carboxylic acid;methyl 4-amino-6-methylpyridine-3-carboxylate
CID 159705199
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
4-[(2-chlorophenyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 81233545
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
CID 175812990
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid (CID 81244731) is 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid is Cc1cc(NCc2cccc([N+](=O)[O-])c2)c(C(=O)O)cn1.
What is the InChIKey of 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
The InChIKey is UZQJCAAKDRZPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-9-5-13(12(8-15-9)14(18)19)16-7-10-3-2-4-11(6-10)17(20)21/h2-6,8H,7H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid?
6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 81244731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).