2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile

C17H14ClN3O2 — CID 82229052

IUPAC2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)C(Cc2cccc(Cl)c2)Oc2ccc(N)cc21
InChIInChI=1S/C17H14ClN3O2/c18-12-3-1-2-11(8-12)9-16-17(22)21(7-6-19)14-10-13(20)4-5-15(14)23-16/h1-5,8,10,16H,7,9,20H2
InChIKeyNBQMGSXDAMXEGP-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.78
Rot. Bonds3

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

2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (PubChem CID 82229052) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
PubChem CID82229052
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
SMILESN#CCN1C(=O)C(Cc2cccc(Cl)c2)Oc2ccc(N)cc21
InChIInChI=1S/C17H14ClN3O2/c18-12-3-1-2-11(8-12)9-16-17(22)21(7-6-19)14-10-13(20)4-5-15(14)23-16/h1-5,8,10,16H,7,9,20H2
InChIKeyNBQMGSXDAMXEGP-UHFFFAOYSA-N
XLogP2.78
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228656
6-amino-2-[(3,4-dimethylphenyl)methyl]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82229315
2-[(3-chlorophenyl)methyl]-7-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229236
7-amino-4-butyl-2-[(3-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 82229031
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
ethyl 2-[4-(cyanomethyl)-6-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetate
CID 15292315
6-amino-2-ethyl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82019372
3-(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpropanenitrile
CID 115233810
2-[2-methyl-6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 115130880
4-(2-amino-2-methylpropyl)-6-chloro-2-ethyl-1,4-benzoxazin-3-one
CID 82143212
2-[(6-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]butanenitrile
CID 115253538
7-amino-4-methyl-2-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82229214

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The IUPAC name of 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile (CID 82229052) is 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile.
What is the SMILES notation for 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The canonical SMILES for 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is N#CCN1C(=O)C(Cc2cccc(Cl)c2)Oc2ccc(N)cc21.
What is the InChIKey of 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
The InChIKey is NBQMGSXDAMXEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c18-12-3-1-2-11(8-12)9-16-17(22)21(7-6-19)14-10-13(20)4-5-15(14)23-16/h1-5,8,10,16H,7,9,20H2.
What are the key properties of 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile?
2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile has a molecular weight of 327.77 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-2-[(3-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-4-yl]acetonitrile is sourced from PubChem (CID 82229052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).