3-bromo-2-(nonanoylamino)benzoic acid

C16H22BrNO3 — CID 63405626

IUPAC3-bromo-2-(nonanoylamino)benzoic acid
SMILESCCCCCCCCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-2-3-4-5-6-7-11-14(19)18-15-12(16(20)21)9-8-10-13(15)17/h8-10H,2-7,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYLZPXGQUCQVFAP-UHFFFAOYSA-N
MW356.26 g/mol
LogP4.84
Rot. Bonds9

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

3-bromo-2-(nonanoylamino)benzoic acid (PubChem CID 63405626) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-bromo-2-(nonanoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(nonanoylamino)benzoic acid
PubChem CID63405626
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name3-bromo-2-(nonanoylamino)benzoic acid
SMILESCCCCCCCCC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-2-3-4-5-6-7-11-14(19)18-15-12(16(20)21)9-8-10-13(15)17/h8-10H,2-7,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyYLZPXGQUCQVFAP-UHFFFAOYSA-N
XLogP4.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 54.84
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-(hexanoylamino)benzoic acid
CID 63112965
2-(hexadecanoylamino)-3-methylbenzoic acid
CID 12800042
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
1-(dodecanoylamino)naphthalene-2-carboxylic acid
CID 21470620
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
N-(2,6-dimethylphenyl)tetradecanamide
CID 54789598
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
2-chloro-3-(hexanoylamino)benzoic acid
CID 58066004
N-(2,6-dichlorophenyl)decanamide
CID 3269237

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(nonanoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(nonanoylamino)benzoic acid (CID 63405626) is 3-bromo-2-(nonanoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(nonanoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(nonanoylamino)benzoic acid is CCCCCCCCC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(nonanoylamino)benzoic acid?
The InChIKey is YLZPXGQUCQVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-2-3-4-5-6-7-11-14(19)18-15-12(16(20)21)9-8-10-13(15)17/h8-10H,2-7,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-2-(nonanoylamino)benzoic acid?
3-bromo-2-(nonanoylamino)benzoic acid has a molecular weight of 356.26 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(nonanoylamino)benzoic acid is sourced from PubChem (CID 63405626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).