1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid

C11H13N3O4 — CID 81165359

IUPAC1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
SMILESCc1ccnc(NC2(C(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7-3-6-12-9(8(7)14(17)18)13-11(10(15)16)4-2-5-11/h3,6H,2,4-5H2,1H3,(H,12,13)(H,15,16)
InChIKeyOVCGNSRPQPUPJE-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.72
Rot. Bonds4

About 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid

1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81165359) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81165359
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
SMILESCc1ccnc(NC2(C(=O)O)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4/c1-7-3-6-12-9(8(7)14(17)18)13-11(10(15)16)4-2-5-11/h3,6H,2,4-5H2,1H3,(H,12,13)(H,15,16)
InChIKeyOVCGNSRPQPUPJE-UHFFFAOYSA-N
XLogP1.72
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.72
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'}

Analyze 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79845326
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]cyclobutane-1-carboxylic acid
CID 81163948
2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 65266098
1-[(4-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81164674
4-methyl-3-nitro-N-propan-2-ylpyridin-2-amine
CID 24903132
N-(4-methyl-3-nitro-2-pyridinyl)benzamide
CID 4120370
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64817039
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 64817052
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methyl-3-nitropyridin-2-amine
CID 115309017
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 113440749
1,1-dimethyl-2-(4-methyl-3-nitro-2-pyridinyl)hydrazine
CID 83025448

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid (CID 81165359) is 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid is Cc1ccnc(NC2(C(=O)O)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is OVCGNSRPQPUPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7-3-6-12-9(8(7)14(17)18)13-11(10(15)16)4-2-5-11/h3,6H,2,4-5H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid?
1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81165359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).