2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid

C10H11BrN2O3 — CID 18802739

IUPAC2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
SMILESCc1cc(Br)c(NCC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C10H11BrN2O3/c1-5-2-6(10(15)16)9(7(11)3-5)13-4-8(12)14/h2-3,13H,4H2,1H3,(H2,12,14)(H,15,16)
InChIKeyFZTAMTQVPZDKLY-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.35
Rot. Bonds4

About 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid

2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid (PubChem CID 18802739) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
PubChem CID18802739
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC Name2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid
SMILESCc1cc(Br)c(NCC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C10H11BrN2O3/c1-5-2-6(10(15)16)9(7(11)3-5)13-4-8(12)14/h2-3,13H,4H2,1H3,(H2,12,14)(H,15,16)
InChIKeyFZTAMTQVPZDKLY-UHFFFAOYSA-N
XLogP1.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
3-bromo-2-(butanoylamino)-5-methylbenzoic acid
CID 47069657
3-bromo-2-[3-(2,5-dimethylphenoxy)propylamino]-5-methylbenzoic acid
CID 18802769
3-bromo-2-[2-(2,5-dimethylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802749
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
methyl 3-bromo-2-(ethylamino)-5-methylbenzoate
CID 18802802
2-(2-bromo-4,6-dimethylanilino)-N-carbamoylacetamide
CID 81496528
3-bromo-5-methyl-2-[3-(3-methylphenoxy)propylamino]benzoic acid
CID 18802763
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-(2,6-dibromo-4-methylanilino)-N-phenylacetamide
CID 28887968
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
CID 106699671

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid (CID 18802739) is 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid is Cc1cc(Br)c(NCC(N)=O)c(C(=O)O)c1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid?
The InChIKey is FZTAMTQVPZDKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-5-2-6(10(15)16)9(7(11)3-5)13-4-8(12)14/h2-3,13H,4H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid?
2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid has a molecular weight of 287.11 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)amino]-3-bromo-5-methylbenzoic acid is sourced from PubChem (CID 18802739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).