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

C14H12ClN3O2 — CID 79890652

IUPAC2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1ccc(Cl)c(Nc2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C14H12ClN3O2/c1-19-9-3-4-10(15)11(7-9)17-14-18-12-6-8(16)2-5-13(12)20-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeySNNOTXNXYKOOAE-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.82
Rot. Bonds3

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

2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890652) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890652
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1ccc(Cl)c(Nc2nc3cc(N)ccc3o2)c1
InChIInChI=1S/C14H12ClN3O2/c1-19-9-3-4-10(15)11(7-9)17-14-18-12-6-8(16)2-5-13(12)20-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeySNNOTXNXYKOOAE-UHFFFAOYSA-N
XLogP3.82
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine (CID 79890652) is 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine is COc1ccc(Cl)c(Nc2nc3cc(N)ccc3o2)c1.
What is the InChIKey of 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is SNNOTXNXYKOOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-19-9-3-4-10(15)11(7-9)17-14-18-12-6-8(16)2-5-13(12)20-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 289.72 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).