4,5-diamino-2-chloro-3-ethylbenzoic acid

C9H11ClN2O2 — CID 87283110

IUPAC4,5-diamino-2-chloro-3-ethylbenzoic acid
SMILESCCc1c(N)c(N)cc(C(=O)O)c1Cl
InChIInChI=1S/C9H11ClN2O2/c1-2-4-7(10)5(9(13)14)3-6(11)8(4)12/h3H,2,11-12H2,1H3,(H,13,14)
InChIKeyRPBZBVHQFVEDIF-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.76
Rot. Bonds2

About 4,5-diamino-2-chloro-3-ethylbenzoic acid

4,5-diamino-2-chloro-3-ethylbenzoic acid (PubChem CID 87283110) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 4,5-diamino-2-chloro-3-ethylbenzoic acid.

Molecular Properties

Compound Name4,5-diamino-2-chloro-3-ethylbenzoic acid
PubChem CID87283110
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name4,5-diamino-2-chloro-3-ethylbenzoic acid
SMILESCCc1c(N)c(N)cc(C(=O)O)c1Cl
InChIInChI=1S/C9H11ClN2O2/c1-2-4-7(10)5(9(13)14)3-6(11)8(4)12/h3H,2,11-12H2,1H3,(H,13,14)
InChIKeyRPBZBVHQFVEDIF-UHFFFAOYSA-N
XLogP1.76
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-5-ethylpyridine-3-carboxylic acid
CID 118412182
3-amino-2-ethyl-4,5-dimethoxybenzoic acid
CID 84689670
3-amino-2-ethylbenzoic acid
CID 18185344
3-amino-2-chloro-5-methoxy-4-methylbenzoic acid
CID 84681342
5-bromo-2-chloro-3-ethylbenzoic acid
CID 20977666
2,6-dichloro-3-ethylpyridine-4-carboxylic acid
CID 87771244
3-amino-2-ethyl-4-iodobenzoic acid
CID 69226791
5-amino-3-bromo-2-ethylbenzoic acid
CID 131259334
2-[3-amino-5-(carboxymethyl)-2,4-diethylphenyl]acetic acid
CID 150696668
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
3,4-diamino-2-chlorobenzoic acid
CID 154372958
5-amino-6-chloro-2-ethoxypyridine-3-carboxylic acid
CID 58503948

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-chloro-3-ethylbenzoic acid?
The IUPAC name of 4,5-diamino-2-chloro-3-ethylbenzoic acid (CID 87283110) is 4,5-diamino-2-chloro-3-ethylbenzoic acid.
What is the SMILES notation for 4,5-diamino-2-chloro-3-ethylbenzoic acid?
The canonical SMILES for 4,5-diamino-2-chloro-3-ethylbenzoic acid is CCc1c(N)c(N)cc(C(=O)O)c1Cl.
What is the InChIKey of 4,5-diamino-2-chloro-3-ethylbenzoic acid?
The InChIKey is RPBZBVHQFVEDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-2-4-7(10)5(9(13)14)3-6(11)8(4)12/h3H,2,11-12H2,1H3,(H,13,14).
What are the key properties of 4,5-diamino-2-chloro-3-ethylbenzoic acid?
4,5-diamino-2-chloro-3-ethylbenzoic acid has a molecular weight of 214.65 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-chloro-3-ethylbenzoic acid is sourced from PubChem (CID 87283110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).