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

C11H12BrNO4 — CID 162371314

IUPAC5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
SMILESCCOC(=O)Nc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-3-17-11(16)13-9-6(2)4-7(12)5-8(9)10(14)15/h4-5H,3H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyVJOLEQQHBNGBRT-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.02
Rot. Bonds3

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

5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid (PubChem CID 162371314) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
PubChem CID162371314
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid
SMILESCCOC(=O)Nc1c(C)cc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-3-17-11(16)13-9-6(2)4-7(12)5-8(9)10(14)15/h4-5H,3H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyVJOLEQQHBNGBRT-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 60651437
4-(ethoxycarbonylamino)-6-methylbenzene-1,3-dicarboxylic acid
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3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
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2-(ethoxycarbonylamino)-4-hydroxybenzoic acid
CID 19845793
2,5-dibromo-3-methylbenzoic acid
CID 11850381
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-[(2-ethoxyacetyl)amino]-3,5-dimethylbenzoic acid
CID 55176727
ethyl N-(3-bromo-5-methoxyphenyl)carbamate
CID 82859669
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
5-bromo-2-iodo-3-methylbenzoic acid
CID 51000141
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid?
The IUPAC name of 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid (CID 162371314) is 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid.
What is the SMILES notation for 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid?
The canonical SMILES for 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid is CCOC(=O)Nc1c(C)cc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid?
The InChIKey is VJOLEQQHBNGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-17-11(16)13-9-6(2)4-7(12)5-8(9)10(14)15/h4-5H,3H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid?
5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid has a molecular weight of 302.12 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(ethoxycarbonylamino)-3-methylbenzoic acid is sourced from PubChem (CID 162371314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).