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

C11H14N2O5 — CID 114093693

IUPAC3-(2-hydroxybutylamino)-2-nitrobenzoic acid
SMILESCCC(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-7(14)6-12-9-5-3-4-8(11(15)16)10(9)13(17)18/h3-5,7,12,14H,2,6H2,1H3,(H,15,16)
InChIKeyYEERCQQEGKBIMO-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.48
Rot. Bonds6

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

3-(2-hydroxybutylamino)-2-nitrobenzoic acid (PubChem CID 114093693) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-(2-hydroxybutylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxybutylamino)-2-nitrobenzoic acid
PubChem CID114093693
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-(2-hydroxybutylamino)-2-nitrobenzoic acid
SMILESCCC(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-7(14)6-12-9-5-3-4-8(11(15)16)10(9)13(17)18/h3-5,7,12,14H,2,6H2,1H3,(H,15,16)
InChIKeyYEERCQQEGKBIMO-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

3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
N-butan-2-yl-2-nitro-3-(propylamino)benzamide
CID 115548231
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107159557
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutylamino)-2-nitrobenzoic acid?
The IUPAC name of 3-(2-hydroxybutylamino)-2-nitrobenzoic acid (CID 114093693) is 3-(2-hydroxybutylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-hydroxybutylamino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-hydroxybutylamino)-2-nitrobenzoic acid is CCC(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-hydroxybutylamino)-2-nitrobenzoic acid?
The InChIKey is YEERCQQEGKBIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-7(14)6-12-9-5-3-4-8(11(15)16)10(9)13(17)18/h3-5,7,12,14H,2,6H2,1H3,(H,15,16).
What are the key properties of 3-(2-hydroxybutylamino)-2-nitrobenzoic acid?
3-(2-hydroxybutylamino)-2-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 3-(2-hydroxybutylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 114093693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).