(E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile

C12H10N2O — CID 100929947

IUPAC(E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile
SMILESCC1=Nc2ccccc2C(/C=C/C#N)O1
InChIInChI=1S/C12H10N2O/c1-9-14-11-6-3-2-5-10(11)12(15-9)7-4-8-13/h2-7,12H,1H3/b7-4+
InChIKeyKHVJQFKVRPAMFA-QPJJXVBHSA-N
MW198.22 g/mol
LogP2.89
Rot. Bonds1

About (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile

(E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile (PubChem CID 100929947) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile
PubChem CID100929947
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name(E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile
SMILESCC1=Nc2ccccc2C(/C=C/C#N)O1
InChIInChI=1S/C12H10N2O/c1-9-14-11-6-3-2-5-10(11)12(15-9)7-4-8-13/h2-7,12H,1H3/b7-4+
InChIKeyKHVJQFKVRPAMFA-QPJJXVBHSA-N
XLogP2.89
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile (CID 100929947) is (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile is CC1=Nc2ccccc2C(/C=C/C#N)O1.
What is the InChIKey of (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile?
The InChIKey is KHVJQFKVRPAMFA-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9-14-11-6-3-2-5-10(11)12(15-9)7-4-8-13/h2-7,12H,1H3/b7-4+.
What are the key properties of (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile?
(E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile has a molecular weight of 198.22 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-4H-3,1-benzoxazin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 100929947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).