3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid

C9H11ClN2O3 — CID 66515130

IUPAC3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1[C@@H](N)CO
InChIInChI=1S/C9H11ClN2O3/c10-5-2-1-4(9(14)15)7(8(5)12)6(11)3-13/h1-2,6,13H,3,11-12H2,(H,14,15)/t6-/m0/s1
InChIKeyPVNUDQCDCHRKQO-LURJTMIESA-N
MW230.65 g/mol
LogP0.61
Rot. Bonds3

About 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid

3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid (PubChem CID 66515130) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid
PubChem CID66515130
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid
SMILESNc1c(Cl)ccc(C(=O)O)c1[C@@H](N)CO
InChIInChI=1S/C9H11ClN2O3/c10-5-2-1-4(9(14)15)7(8(5)12)6(11)3-13/h1-2,6,13H,3,11-12H2,(H,14,15)/t6-/m0/s1
InChIKeyPVNUDQCDCHRKQO-LURJTMIESA-N
XLogP0.61
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-Amino-3-chloro-6-methylbenzoic acid
CID 71755590
3-amino-2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66510330
3-amino-2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66512238
3-Amino-4-chloro-2-(trifluoromethyl)benzoic acid
CID 134649921
Methyl 3-amino-4-chloro-2-methylbenzoate
CID 10679509
Ethyl 3-amino-4-chloro-2-methylbenzoate
CID 18950361
3,5-Diamino-4-chloro-2-propan-2-ylbenzoic acid
CID 19911759
3-Amino-4-chloro-2-methylbenzoic acid
CID 20217461
4-Chloro-2-(2-hydroxyethyl)-3-nitrobenzoic acid
CID 54544751
3,5-Diamino-4-chloro-2-methylbenzoic acid
CID 57224522
3-Amino-2-benzyl-4-chlorobenzoic acid
CID 67906463
3-Amino-4-chloro-2-(2-methylpropyl)benzoic acid
CID 68653578

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid?
The IUPAC name of 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid (CID 66515130) is 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid is Nc1c(Cl)ccc(C(=O)O)c1[C@@H](N)CO.
What is the InChIKey of 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid?
The InChIKey is PVNUDQCDCHRKQO-LURJTMIESA-N. The full InChI is InChI=1S/C9H11ClN2O3/c10-5-2-1-4(9(14)15)7(8(5)12)6(11)3-13/h1-2,6,13H,3,11-12H2,(H,14,15)/t6-/m0/s1.
What are the key properties of 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid?
3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid has a molecular weight of 230.65 g/mol, XLogP of 0.61, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1R)-1-amino-2-hydroxyethyl]-4-chlorobenzoic acid is sourced from PubChem (CID 66515130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).