2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C13H13N3O2 — CID 58005987

IUPAC2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2ccc(NC3CC3)cc21
InChIInChI=1S/C13H13N3O2/c14-5-6-16-11-7-10(15-9-1-2-9)3-4-12(11)18-8-13(16)17/h3-4,7,9,15H,1-2,6,8H2
InChIKeyRPHNEYJPIWTWNS-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.51
Rot. Bonds3

About 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 58005987) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID58005987
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)COc2ccc(NC3CC3)cc21
InChIInChI=1S/C13H13N3O2/c14-5-6-16-11-7-10(15-9-1-2-9)3-4-12(11)18-8-13(16)17/h3-4,7,9,15H,1-2,6,8H2
InChIKeyRPHNEYJPIWTWNS-UHFFFAOYSA-N
XLogP1.51
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]propanoic acid
CID 82309965
6-(cyclopropylamino)-4-(2-ethoxyethyl)-1,4-benzoxazin-3-one
CID 58006097
3-[[4-(cyanomethyl)-3-oxo-1,4-benzoxazin-6-yl]amino]-2-methylpropanoic acid
CID 82309966
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
2-[7-[(2-methoxyphenyl)methylamino]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82212210
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 115257791
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 58005987) is 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is N#CCN1C(=O)COc2ccc(NC3CC3)cc21.
What is the InChIKey of 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is RPHNEYJPIWTWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-5-6-16-11-7-10(15-9-1-2-9)3-4-12(11)18-8-13(16)17/h3-4,7,9,15H,1-2,6,8H2.
What are the key properties of 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 58005987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).