2-(3-hydroxybutylamino)-4-nitrobenzoic acid

C11H14N2O5 — CID 64912934

IUPAC2-(3-hydroxybutylamino)-4-nitrobenzoic acid
SMILESCC(O)CCNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7(14)4-5-12-10-6-8(13(17)18)2-3-9(10)11(15)16/h2-3,6-7,12,14H,4-5H2,1H3,(H,15,16)
InChIKeyNKLGVXMVGXBHAW-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.48
Rot. Bonds6

About 2-(3-hydroxybutylamino)-4-nitrobenzoic acid

2-(3-hydroxybutylamino)-4-nitrobenzoic acid (PubChem CID 64912934) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(3-hydroxybutylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxybutylamino)-4-nitrobenzoic acid
PubChem CID64912934
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-(3-hydroxybutylamino)-4-nitrobenzoic acid
SMILESCC(O)CCNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H14N2O5/c1-7(14)4-5-12-10-6-8(13(17)18)2-3-9(10)11(15)16/h2-3,6-7,12,14H,4-5H2,1H3,(H,15,16)
InChIKeyNKLGVXMVGXBHAW-UHFFFAOYSA-N
XLogP1.48
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
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

4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-(3-hydroxybutylamino)-4-nitrobenzoic acid (CID 64912934) is 2-(3-hydroxybutylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-hydroxybutylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-hydroxybutylamino)-4-nitrobenzoic acid is CC(O)CCNc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(3-hydroxybutylamino)-4-nitrobenzoic acid?
The InChIKey is NKLGVXMVGXBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(14)4-5-12-10-6-8(13(17)18)2-3-9(10)11(15)16/h2-3,6-7,12,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-(3-hydroxybutylamino)-4-nitrobenzoic acid?
2-(3-hydroxybutylamino)-4-nitrobenzoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 64912934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).