3-bromo-2-(hexanoylamino)benzoic acid

C13H16BrNO3 — CID 63112965

IUPAC3-bromo-2-(hexanoylamino)benzoic acid
SMILESCCCCCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-2-3-4-8-11(16)15-12-9(13(17)18)6-5-7-10(12)14/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGCZCSTKIADMTJB-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.67
Rot. Bonds6

About 3-bromo-2-(hexanoylamino)benzoic acid

3-bromo-2-(hexanoylamino)benzoic acid (PubChem CID 63112965) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-2-(hexanoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(hexanoylamino)benzoic acid
PubChem CID63112965
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-bromo-2-(hexanoylamino)benzoic acid
SMILESCCCCCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-2-3-4-8-11(16)15-12-9(13(17)18)6-5-7-10(12)14/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyGCZCSTKIADMTJB-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
1-(dodecanoylamino)naphthalene-2-carboxylic acid
CID 21470620
2-(hexacosanoylamino)benzoic acid
CID 123304158
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2-chloro-3-(hexanoylamino)benzoic acid
CID 58066004
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
CID 63113132
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(hexanoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(hexanoylamino)benzoic acid (CID 63112965) is 3-bromo-2-(hexanoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(hexanoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(hexanoylamino)benzoic acid is CCCCCC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(hexanoylamino)benzoic acid?
The InChIKey is GCZCSTKIADMTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-3-4-8-11(16)15-12-9(13(17)18)6-5-7-10(12)14/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-bromo-2-(hexanoylamino)benzoic acid?
3-bromo-2-(hexanoylamino)benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(hexanoylamino)benzoic acid is sourced from PubChem (CID 63112965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).