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

C8H9ClN2O2 — CID 57224522

IUPAC3,5-diamino-4-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(N)c(Cl)c1N
InChIInChI=1S/C8H9ClN2O2/c1-3-4(8(12)13)2-5(10)6(9)7(3)11/h2H,10-11H2,1H3,(H,12,13)
InChIKeyCSHZOZOZDNWSTP-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.51
Rot. Bonds1

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

3,5-diamino-4-chloro-2-methylbenzoic acid (PubChem CID 57224522) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 3,5-diamino-4-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-chloro-2-methylbenzoic acid
PubChem CID57224522
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name3,5-diamino-4-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(N)c(Cl)c1N
InChIInChI=1S/C8H9ClN2O2/c1-3-4(8(12)13)2-5(10)6(9)7(3)11/h2H,10-11H2,1H3,(H,12,13)
InChIKeyCSHZOZOZDNWSTP-UHFFFAOYSA-N
XLogP1.51
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-chloro-2-methylbenzoic acid?
The IUPAC name of 3,5-diamino-4-chloro-2-methylbenzoic acid (CID 57224522) is 3,5-diamino-4-chloro-2-methylbenzoic acid.
What is the SMILES notation for 3,5-diamino-4-chloro-2-methylbenzoic acid?
The canonical SMILES for 3,5-diamino-4-chloro-2-methylbenzoic acid is Cc1c(C(=O)O)cc(N)c(Cl)c1N.
What is the InChIKey of 3,5-diamino-4-chloro-2-methylbenzoic acid?
The InChIKey is CSHZOZOZDNWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-3-4(8(12)13)2-5(10)6(9)7(3)11/h2H,10-11H2,1H3,(H,12,13).
What are the key properties of 3,5-diamino-4-chloro-2-methylbenzoic acid?
3,5-diamino-4-chloro-2-methylbenzoic acid has a molecular weight of 200.62 g/mol, XLogP of 1.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-chloro-2-methylbenzoic acid is sourced from PubChem (CID 57224522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).