1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid

C12H14BrN3O4 — CID 115433261

IUPAC1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc([N+](=O)[O-])cc2Br)CCCC1
InChIInChI=1S/C12H14BrN3O4/c13-9-5-8(16(19)20)6-14-10(9)15-7-12(11(17)18)3-1-2-4-12/h5-6H,1-4,7H2,(H,14,15)(H,17,18)
InChIKeySRUHYIGCSJUYNL-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.81
Rot. Bonds5

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

1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433261) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115433261
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ncc([N+](=O)[O-])cc2Br)CCCC1
InChIInChI=1S/C12H14BrN3O4/c13-9-5-8(16(19)20)6-14-10(9)15-7-12(11(17)18)3-1-2-4-12/h5-6H,1-4,7H2,(H,14,15)(H,17,18)
InChIKeySRUHYIGCSJUYNL-UHFFFAOYSA-N
XLogP2.81
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.81
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

1-[[(3-cyano-5-nitro-2-pyridinyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445700
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine
CID 107268940
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
1-[(3-chloro-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 114046425

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid (CID 115433261) is 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CNc2ncc([N+](=O)[O-])cc2Br)CCCC1.
What is the InChIKey of 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is SRUHYIGCSJUYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-9-5-8(16(19)20)6-14-10(9)15-7-12(11(17)18)3-1-2-4-12/h5-6H,1-4,7H2,(H,14,15)(H,17,18).
What are the key properties of 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid?
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 344.17 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).