3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile

C12H14N4O2 — CID 115425404

IUPAC3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C12H14N4O2/c1-7(5-13)6-16(2)10-4-9-11(3-8(10)14)18-12(17)15-9/h3-4,7H,6,14H2,1-2H3,(H,15,17)
InChIKeyZHOGOFDPXDLKLZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds3

About 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile

3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 115425404) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile
PubChem CID115425404
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1cc2[nH]c(=O)oc2cc1N
InChIInChI=1S/C12H14N4O2/c1-7(5-13)6-16(2)10-4-9-11(3-8(10)14)18-12(17)15-9/h3-4,7H,6,14H2,1-2H3,(H,15,17)
InChIKeyZHOGOFDPXDLKLZ-UHFFFAOYSA-N
XLogP1.30
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]-2-methylpropanenitrile
CID 54993069
6-amino-5-[cyclopentyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425161
6-amino-5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 82948933
6-amino-5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 115425365
6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
CID 113307460
6-amino-5-[cyclopropyl(2-methoxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425313
6-amino-5-(hexan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 113307409
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-[cyclopentyl(2-hydroxyethyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425410
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
6-amino-5-[4-(2-methylpropyl)piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 115425554
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile (CID 115425404) is 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1cc2[nH]c(=O)oc2cc1N.
What is the InChIKey of 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is ZHOGOFDPXDLKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7(5-13)6-16(2)10-4-9-11(3-8(10)14)18-12(17)15-9/h3-4,7H,6,14H2,1-2H3,(H,15,17).
What are the key properties of 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile?
3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 246.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115425404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).