3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid

C12H14N2O5 — CID 82784036

IUPAC3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCC2CC(O)C2)c1
InChIInChI=1S/C12H14N2O5/c15-9-3-7(4-9)6-13-10-5-8(12(16)17)1-2-11(10)14(18)19/h1-2,5,7,9,13,15H,3-4,6H2,(H,16,17)
InChIKeyUZVSKLRTRSGXFI-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.48
Rot. Bonds5

About 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid

3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid (PubChem CID 82784036) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
PubChem CID82784036
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCC2CC(O)C2)c1
InChIInChI=1S/C12H14N2O5/c15-9-3-7(4-9)6-13-10-5-8(12(16)17)1-2-11(10)14(18)19/h1-2,5,7,9,13,15H,3-4,6H2,(H,16,17)
InChIKeyUZVSKLRTRSGXFI-UHFFFAOYSA-N
XLogP1.48
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.48
H-Bond Donors ≤ 53
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

3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
3-[(3-methylcyclopentyl)methylamino]-4-nitrobenzamide
CID 107414029
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
CID 66006135
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
3-[(5-bromo-4-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 116737225
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid (CID 82784036) is 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCC2CC(O)C2)c1.
What is the InChIKey of 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid?
The InChIKey is UZVSKLRTRSGXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-9-3-7(4-9)6-13-10-5-8(12(16)17)1-2-11(10)14(18)19/h1-2,5,7,9,13,15H,3-4,6H2,(H,16,17).
What are the key properties of 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid?
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).