3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile

C12H11N3O2 — CID 113460317

IUPAC3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cnco1
InChIInChI=1S/C12H11N3O2/c1-16-12-4-9(5-13)2-3-11(12)15-7-10-6-14-8-17-10/h2-4,6,8,15H,7H2,1H3
InChIKeyBQIJKCZFJMGJKJ-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.17
Rot. Bonds4

About 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile

3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile (PubChem CID 113460317) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile
PubChem CID113460317
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cnco1
InChIInChI=1S/C12H11N3O2/c1-16-12-4-9(5-13)2-3-11(12)15-7-10-6-14-8-17-10/h2-4,6,8,15H,7H2,1H3
InChIKeyBQIJKCZFJMGJKJ-UHFFFAOYSA-N
XLogP2.17
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
CID 104848329
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
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4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
4-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methoxybenzonitrile
CID 104848599
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
3-[(4-cyano-2-methoxyanilino)methyl]pyridine-2-carbonitrile
CID 104848705
4-[[2-(dimethylamino)-3-methylimidazol-4-yl]methylamino]-3-methoxybenzonitrile
CID 104848082
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile (CID 113460317) is 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile is COc1cc(C#N)ccc1NCc1cnco1.
What is the InChIKey of 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile?
The InChIKey is BQIJKCZFJMGJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-16-12-4-9(5-13)2-3-11(12)15-7-10-6-14-8-17-10/h2-4,6,8,15H,7H2,1H3.
What are the key properties of 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile?
3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1,3-oxazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 113460317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).