3-bromo-2-(butanoylamino)-5-methylbenzoic acid

C12H14BrNO3 — CID 47069657

IUPAC3-bromo-2-(butanoylamino)-5-methylbenzoic acid
SMILESCCCC(=O)Nc1c(Br)cc(C)cc1C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-3-4-10(15)14-11-8(12(16)17)5-7(2)6-9(11)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNEQLMJNWWCMVEB-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.19
Rot. Bonds4

About 3-bromo-2-(butanoylamino)-5-methylbenzoic acid

3-bromo-2-(butanoylamino)-5-methylbenzoic acid (PubChem CID 47069657) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-bromo-2-(butanoylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-(butanoylamino)-5-methylbenzoic acid
PubChem CID47069657
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-bromo-2-(butanoylamino)-5-methylbenzoic acid
SMILESCCCC(=O)Nc1c(Br)cc(C)cc1C(=O)O
InChIInChI=1S/C12H14BrNO3/c1-3-4-10(15)14-11-8(12(16)17)5-7(2)6-9(11)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNEQLMJNWWCMVEB-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115571577
6-(2,6-dibromo-4-methylanilino)-6-oxohexanoic acid
CID 54867481
2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
CID 18802739
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
N-(2,6-dibromo-4-methylphenyl)-2-(propylamino)acetamide
CID 60648396
3,5-dibromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 63112292
5-bromo-2-(butanoylamino)benzoic acid
CID 12631812
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(butanoylamino)-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-(butanoylamino)-5-methylbenzoic acid (CID 47069657) is 3-bromo-2-(butanoylamino)-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-(butanoylamino)-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-(butanoylamino)-5-methylbenzoic acid is CCCC(=O)Nc1c(Br)cc(C)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-(butanoylamino)-5-methylbenzoic acid?
The InChIKey is NEQLMJNWWCMVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-4-10(15)14-11-8(12(16)17)5-7(2)6-9(11)13/h5-6H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-2-(butanoylamino)-5-methylbenzoic acid?
3-bromo-2-(butanoylamino)-5-methylbenzoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(butanoylamino)-5-methylbenzoic acid is sourced from PubChem (CID 47069657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).