3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid

C9H11ClN2O2 — CID 130632959

IUPAC3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
SMILESNC[C@H](N)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C9H11ClN2O2/c10-6-3-1-2-5(9(13)14)8(6)7(12)4-11/h1-3,7H,4,11-12H2,(H,13,14)/t7-/m0/s1
InChIKeyLCRQJDFWBYIXML-ZETCQYMHSA-N
MW214.65 g/mol
LogP1.00
Rot. Bonds3

About 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid

3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid (PubChem CID 130632959) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
PubChem CID130632959
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid
SMILESNC[C@H](N)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C9H11ClN2O2/c10-6-3-1-2-5(9(13)14)8(6)7(12)4-11/h1-3,7H,4,11-12H2,(H,13,14)/t7-/m0/s1
InChIKeyLCRQJDFWBYIXML-ZETCQYMHSA-N
XLogP1.00
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,2-diaminoethyl)-3-fluorobenzoic acid
CID 55273283
(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
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3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
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3-chloro-2-(1-fluoroethyl)benzoic acid
CID 84671086
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
(1S)-1-(2-bromo-6-chlorophenyl)ethane-1,2-diamine
CID 131086535
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
(2S)-2-amino-2-(2,6-dichlorophenyl)acetic acid;hydrochloride
CID 162344171
2-aminoethanol;2-chlorobenzoic acid
CID 86075909
2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
2-(1-aminopropyl)-3-fluorobenzoic acid
CID 55271295

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid?
The IUPAC name of 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid (CID 130632959) is 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid?
The canonical SMILES for 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid is NC[C@H](N)c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid?
The InChIKey is LCRQJDFWBYIXML-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c10-6-3-1-2-5(9(13)14)8(6)7(12)4-11/h1-3,7H,4,11-12H2,(H,13,14)/t7-/m0/s1.
What are the key properties of 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid?
3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid has a molecular weight of 214.65 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1R)-1,2-diaminoethyl]benzoic acid is sourced from PubChem (CID 130632959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).