4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile

C13H15N3O2 — CID 115231741

IUPAC4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
SMILESCn1c(=O)oc2cc(CNCCCC#N)ccc21
InChIInChI=1S/C13H15N3O2/c1-16-11-5-4-10(8-12(11)18-13(16)17)9-15-7-3-2-6-14/h4-5,8,15H,2-3,7,9H2,1H3
InChIKeyFQCSJATYORQDGJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.52
Rot. Bonds5

About 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile

4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile (PubChem CID 115231741) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
PubChem CID115231741
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
SMILESCn1c(=O)oc2cc(CNCCCC#N)ccc21
InChIInChI=1S/C13H15N3O2/c1-16-11-5-4-10(8-12(11)18-13(16)17)9-15-7-3-2-6-14/h4-5,8,15H,2-3,7,9H2,1H3
InChIKeyFQCSJATYORQDGJ-UHFFFAOYSA-N
XLogP1.52
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)amino]butanenitrile
CID 115231484
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
5-[(2-aminoethylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115195345
2-methyl-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethylamino]propanenitrile
CID 115129616
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115120866
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
6-(diazenylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 89345926

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile?
The IUPAC name of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile (CID 115231741) is 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile?
The canonical SMILES for 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile is Cn1c(=O)oc2cc(CNCCCC#N)ccc21.
What is the InChIKey of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile?
The InChIKey is FQCSJATYORQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-11-5-4-10(8-12(11)18-13(16)17)9-15-7-3-2-6-14/h4-5,8,15H,2-3,7,9H2,1H3.
What are the key properties of 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile?
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile has a molecular weight of 245.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile is sourced from PubChem (CID 115231741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).