4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid

C12H14N2O4 — CID 113485552

IUPAC4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
SMILESCC1(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H14N2O4/c1-12(5-2-6-12)13-9-4-3-8(11(15)16)7-10(9)14(17)18/h3-4,7,13H,2,5-6H2,1H3,(H,15,16)
InChIKeyFAVMSTPPKVLKKY-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.65
Rot. Bonds4

About 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid

4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid (PubChem CID 113485552) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
PubChem CID113485552
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
SMILESCC1(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H14N2O4/c1-12(5-2-6-12)13-9-4-3-8(11(15)16)7-10(9)14(17)18/h3-4,7,13H,2,5-6H2,1H3,(H,15,16)
InChIKeyFAVMSTPPKVLKKY-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
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

4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-[(3-methylpyrrolidin-3-yl)amino]-3-nitrobenzamide
CID 107425889
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
4-anilino-3-nitrobenzoic acid
CID 3824366
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
CID 113485627

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid (CID 113485552) is 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid is CC1(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid?
The InChIKey is FAVMSTPPKVLKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(5-2-6-12)13-9-4-3-8(11(15)16)7-10(9)14(17)18/h3-4,7,13H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid?
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 113485552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).