2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile

C15H12N4O2 — CID 107466514

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H12N4O2/c1-20-13-4-2-3-9(8-16)14(13)19-15-18-11-7-10(17)5-6-12(11)21-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeySMYMGAVYFZWUGA-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.03
Rot. Bonds3

About 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile

2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile (PubChem CID 107466514) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
PubChem CID107466514
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H12N4O2/c1-20-13-4-2-3-9(8-16)14(13)19-15-18-11-7-10(17)5-6-12(11)21-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeySMYMGAVYFZWUGA-UHFFFAOYSA-N
XLogP3.03
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile (CID 107466514) is 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile?
The InChIKey is SMYMGAVYFZWUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-20-13-4-2-3-9(8-16)14(13)19-15-18-11-7-10(17)5-6-12(11)21-15/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile?
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile has a molecular weight of 280.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).