1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid

C13H16N2O4 — CID 115433296

IUPAC1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C13H16N2O4/c16-12(17)13(7-1-2-8-13)9-14-10-3-5-11(6-4-10)15(18)19/h3-6,14H,1-2,7-9H2,(H,16,17)
InChIKeyJZISQMLAIKBYIK-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.65
Rot. Bonds5

About 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid

1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433296) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115433296
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C13H16N2O4/c16-12(17)13(7-1-2-8-13)9-14-10-3-5-11(6-4-10)15(18)19/h3-6,14H,1-2,7-9H2,(H,16,17)
InChIKeyJZISQMLAIKBYIK-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.65
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

1-[2-(4-nitroanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43402804
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433256
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-nitroaniline
CID 10515564
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
1-[[(5-nitropyrimidin-2-yl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450491
1-[[(4-nitrophenyl)methylsulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450275
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid (CID 115433296) is 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CNc2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JZISQMLAIKBYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(17)13(7-1-2-8-13)9-14-10-3-5-11(6-4-10)15(18)19/h3-6,14H,1-2,7-9H2,(H,16,17).
What are the key properties of 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).