[3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid

C13H11N3O4 — CID 70982541

IUPAC[3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)cc(-c2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4/c1-8-4-9(6-10(5-8)15-13(17)18)11-2-3-14-7-12(11)16(19)20/h2-7,15H,1H3,(H,17,18)
InChIKeyWQJDEGSPRGQMDS-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.06
Rot. Bonds3

About [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid

[3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid (PubChem CID 70982541) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid
PubChem CID70982541
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name[3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)cc(-c2ccncc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4/c1-8-4-9(6-10(5-8)15-13(17)18)11-2-3-14-7-12(11)16(19)20/h2-7,15H,1H3,(H,17,18)
InChIKeyWQJDEGSPRGQMDS-UHFFFAOYSA-N
XLogP3.06
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)-3-nitropyridine
CID 59113375
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
3-(4-methylphenyl)-4-nitropyridine
CID 70804382
[3-methyl-5-(5-methylthiophen-2-yl)phenyl]carbamic acid
CID 138557945
4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid
CID 113326125
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
3-chloro-N-(3-methyl-4-nitrophenyl)pyridine-4-carboxamide
CID 66484722
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
tert-butyl N-[3-methyl-5-(3-thiocyanato-4-pyridinyl)phenyl]carbamate
CID 89183069
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid?
The IUPAC name of [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid (CID 70982541) is [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid.
What is the SMILES notation for [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid?
The canonical SMILES for [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid is Cc1cc(NC(=O)O)cc(-c2ccncc2[N+](=O)[O-])c1.
What is the InChIKey of [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid?
The InChIKey is WQJDEGSPRGQMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-8-4-9(6-10(5-8)15-13(17)18)11-2-3-14-7-12(11)16(19)20/h2-7,15H,1H3,(H,17,18).
What are the key properties of [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid?
[3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid has a molecular weight of 273.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(3-nitro-4-pyridinyl)phenyl]carbamic acid is sourced from PubChem (CID 70982541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).