2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine

C14H12ClN3O — CID 79885838

IUPAC2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H12ClN3O/c1-8-2-3-9(15)6-11(8)17-14-18-12-7-10(16)4-5-13(12)19-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyQASGSAPGCLKLDG-UHFFFAOYSA-N
MW273.72 g/mol
LogP4.12
Rot. Bonds2

About 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79885838) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79885838
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1ccc(Cl)cc1Nc1nc2cc(N)ccc2o1
InChIInChI=1S/C14H12ClN3O/c1-8-2-3-9(15)6-11(8)17-14-18-12-7-10(16)4-5-13(12)19-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyQASGSAPGCLKLDG-UHFFFAOYSA-N
XLogP4.12
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine (CID 79885838) is 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine is Cc1ccc(Cl)cc1Nc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is QASGSAPGCLKLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-8-2-3-9(15)6-11(8)17-14-18-12-7-10(16)4-5-13(12)19-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 273.72 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79885838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).