3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid

C9H11BrN2O2 — CID 131080638

IUPAC3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
SMILESNC[C@@H](N)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C9H11BrN2O2/c10-7-2-5(8(12)4-11)1-6(3-7)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m1/s1
InChIKeyZLAWNNACNUWGHU-MRVPVSSYSA-N
MW259.10 g/mol
LogP1.11
Rot. Bonds3

About 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid

3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid (PubChem CID 131080638) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
PubChem CID131080638
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid
SMILESNC[C@@H](N)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C9H11BrN2O2/c10-7-2-5(8(12)4-11)1-6(3-7)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m1/s1
InChIKeyZLAWNNACNUWGHU-MRVPVSSYSA-N
XLogP1.11
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,2-diaminoethyl)-5-fluorobenzoic acid
CID 77130837
(1R)-1-(3,5-dibromophenyl)ethane-1,2-diamine;hydrochloride
CID 171233543
(1S)-1-(3,5-dibromophenyl)ethane-1,2-diamine;hydrochloride
CID 171213915
1-(3,5-dibromophenyl)ethane-1,2-diamine;dihydrochloride
CID 138109776
3-bromo-5-(2-carboxy-1,2-dihydroxyethyl)benzoic acid
CID 170825091
3-bromo-5-[(1R)-1,2-diaminoethyl]-4-hydroxybenzoic acid;hydrochloride
CID 171254800
3-bromo-5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171898518
(3S)-3-amino-3-[3-bromo-5-(difluoromethyl)phenyl]propanoic acid
CID 130177193
benzene-1,3,5-tricarboxylic acid;propane-1,2-diamine
CID 174924013
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171256127
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
CID 66517521

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid (CID 131080638) is 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid is NC[C@@H](N)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid?
The InChIKey is ZLAWNNACNUWGHU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-7-2-5(8(12)4-11)1-6(3-7)9(13)14/h1-3,8H,4,11-12H2,(H,13,14)/t8-/m1/s1.
What are the key properties of 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid?
3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid has a molecular weight of 259.10 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1S)-1,2-diaminoethyl]benzoic acid is sourced from PubChem (CID 131080638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).