2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid

C14H18N2O4 — CID 103243399

IUPAC2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
SMILESCC1(NCc2cccc([N+](=O)[O-])c2C(=O)O)CCCC1
InChIInChI=1S/C14H18N2O4/c1-14(7-2-3-8-14)15-9-10-5-4-6-11(16(19)20)12(10)13(17)18/h4-6,15H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyZUFCUYKBFYMZLF-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.72
Rot. Bonds5

About 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid

2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103243399) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103243399
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
SMILESCC1(NCc2cccc([N+](=O)[O-])c2C(=O)O)CCCC1
InChIInChI=1S/C14H18N2O4/c1-14(7-2-3-8-14)15-9-10-5-4-6-11(16(19)20)12(10)13(17)18/h4-6,15H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyZUFCUYKBFYMZLF-UHFFFAOYSA-N
XLogP2.72
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.72
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

2-[[(3-methyloxolan-3-yl)amino]methyl]-6-nitrobenzoic acid
CID 103265144
2-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-6-nitrobenzoic acid
CID 103249236
2-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-6-nitrobenzoic acid
CID 103268098
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
1-methyl-N-[2-(2-nitrophenyl)ethyl]cyclohexan-1-amine
CID 63062447
[1-[(2-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62517939
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-nitro-6-[(oxolan-2-ylmethylamino)methyl]benzoic acid
CID 103234743
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid (CID 103243399) is 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid is CC1(NCc2cccc([N+](=O)[O-])c2C(=O)O)CCCC1.
What is the InChIKey of 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is ZUFCUYKBFYMZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(7-2-3-8-14)15-9-10-5-4-6-11(16(19)20)12(10)13(17)18/h4-6,15H,2-3,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid?
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103243399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).