1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid

C12H12N4O4 — CID 115445700

IUPAC1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H12N4O4/c13-5-8-4-9(16(19)20)6-14-10(8)15-7-12(11(17)18)2-1-3-12/h4,6H,1-3,7H2,(H,14,15)(H,17,18)
InChIKeyPUTQRJPMENQULY-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.53
Rot. Bonds5

About 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115445700) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115445700
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCC1(C(=O)O)CCC1
InChIInChI=1S/C12H12N4O4/c13-5-8-4-9(16(19)20)6-14-10(8)15-7-12(11(17)18)2-1-3-12/h4,6H,1-3,7H2,(H,14,15)(H,17,18)
InChIKeyPUTQRJPMENQULY-UHFFFAOYSA-N
XLogP1.53
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(3-cyano-5-nitro-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 60678014
2-[(3-cyano-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83203409
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115445700) is 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid is N#Cc1cc([N+](=O)[O-])cnc1NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is PUTQRJPMENQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-5-8-4-9(16(19)20)6-14-10(8)15-7-12(11(17)18)2-1-3-12/h4,6H,1-3,7H2,(H,14,15)(H,17,18).
What are the key properties of 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115445700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).