3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid

C10H13ClN2O2 — CID 19911759

IUPAC3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid
SMILESCC(C)c1c(C(=O)O)cc(N)c(Cl)c1N
InChIInChI=1S/C10H13ClN2O2/c1-4(2)7-5(10(14)15)3-6(12)8(11)9(7)13/h3-4H,12-13H2,1-2H3,(H,14,15)
InChIKeyBIPWOSQEKNLZMN-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.33
Rot. Bonds2

About 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid

3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid (PubChem CID 19911759) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid
PubChem CID19911759
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid
SMILESCC(C)c1c(C(=O)O)cc(N)c(Cl)c1N
InChIInChI=1S/C10H13ClN2O2/c1-4(2)7-5(10(14)15)3-6(12)8(11)9(7)13/h3-4H,12-13H2,1-2H3,(H,14,15)
InChIKeyBIPWOSQEKNLZMN-UHFFFAOYSA-N
XLogP2.33
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.33
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-propan-2-ylbenzoic acid?
The IUPAC name of 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid (CID 19911759) is 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid?
The canonical SMILES for 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid is CC(C)c1c(C(=O)O)cc(N)c(Cl)c1N.
What is the InChIKey of 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid?
The InChIKey is BIPWOSQEKNLZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-4(2)7-5(10(14)15)3-6(12)8(11)9(7)13/h3-4H,12-13H2,1-2H3,(H,14,15).
What are the key properties of 3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid?
3,5-diamino-4-chloro-2-propan-2-ylbenzoic acid has a molecular weight of 228.68 g/mol, XLogP of 2.33, 2 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-propan-2-ylbenzoic acid is sourced from PubChem (CID 19911759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).