1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile

C13H10N2O3 — CID 116920862

IUPAC1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C13H10N2O3/c14-7-13(3-4-13)12(17)8-1-2-10-9(5-8)15-11(16)6-18-10/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyOTYUNMAQQTUNMY-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.50
Rot. Bonds2

About 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile

1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile (PubChem CID 116920862) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
PubChem CID116920862
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
SMILESN#CC1(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C13H10N2O3/c14-7-13(3-4-13)12(17)8-1-2-10-9(5-8)15-11(16)6-18-10/h1-2,5H,3-4,6H2,(H,15,16)
InChIKeyOTYUNMAQQTUNMY-UHFFFAOYSA-N
XLogP1.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-(3-methoxybenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339539
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile (CID 116920862) is 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile is N#CC1(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile?
The InChIKey is OTYUNMAQQTUNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c14-7-13(3-4-13)12(17)8-1-2-10-9(5-8)15-11(16)6-18-10/h1-2,5H,3-4,6H2,(H,15,16).
What are the key properties of 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile?
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile has a molecular weight of 242.23 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 116920862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).