4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile

C12H10N2O3 — CID 116862102

IUPAC4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
SMILESN#CCCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H10N2O3/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,7H2,(H,14,16)
InChIKeySLCCXMHRWBZZAZ-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.50
Rot. Bonds3

About 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile

4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile (PubChem CID 116862102) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile.

Molecular Properties

Compound Name4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
PubChem CID116862102
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
SMILESN#CCCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H10N2O3/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,7H2,(H,14,16)
InChIKeySLCCXMHRWBZZAZ-UHFFFAOYSA-N
XLogP1.50
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
CID 116920862
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
N-cyclopentyl-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 110344917

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile?
The IUPAC name of 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile (CID 116862102) is 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile.
What is the SMILES notation for 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile?
The canonical SMILES for 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile is N#CCCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile?
The InChIKey is SLCCXMHRWBZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-5-1-2-10(15)8-3-4-11-9(6-8)14-12(16)7-17-11/h3-4,6H,1-2,7H2,(H,14,16).
What are the key properties of 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile?
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile has a molecular weight of 230.22 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile is sourced from PubChem (CID 116862102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).