2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile

C11H12N2O — CID 82096917

IUPAC2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
SMILESCc1ccc2c(c1)N(CC#N)CCO2
InChIInChI=1S/C11H12N2O/c1-9-2-3-11-10(8-9)13(5-4-12)6-7-14-11/h2-3,8H,5-7H2,1H3
InChIKeyWNXAVIOOEKEHRD-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.72
Rot. Bonds1

About 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile

2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile (PubChem CID 82096917) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
PubChem CID82096917
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
SMILESCc1ccc2c(c1)N(CC#N)CCO2
InChIInChI=1S/C11H12N2O/c1-9-2-3-11-10(8-9)13(5-4-12)6-7-14-11/h2-3,8H,5-7H2,1H3
InChIKeyWNXAVIOOEKEHRD-UHFFFAOYSA-N
XLogP1.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile
CID 88913882
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 118225629
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
2-[4-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonylmethyl]phenyl]acetonitrile
CID 166357431
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The IUPAC name of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile (CID 82096917) is 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile is Cc1ccc2c(c1)N(CC#N)CCO2.
What is the InChIKey of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
The InChIKey is WNXAVIOOEKEHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-9-2-3-11-10(8-9)13(5-4-12)6-7-14-11/h2-3,8H,5-7H2,1H3.
What are the key properties of 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile?
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile is sourced from PubChem (CID 82096917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).