4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile

C14H12N2O — CID 84624570

IUPAC4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile
SMILESCN1c2ccc3ccccc3c2OCC1C#N
InChIInChI=1S/C14H12N2O/c1-16-11(8-15)9-17-14-12-5-3-2-4-10(12)6-7-13(14)16/h2-7,11H,9H2,1H3
InChIKeyJXKBNDNPOYXXBU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.56
Rot. Bonds

About 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile

4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile (PubChem CID 84624570) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile
PubChem CID84624570
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile
SMILESCN1c2ccc3ccccc3c2OCC1C#N
InChIInChI=1S/C14H12N2O/c1-16-11(8-15)9-17-14-12-5-3-2-4-10(12)6-7-13(14)16/h2-7,11H,9H2,1H3
InChIKeyJXKBNDNPOYXXBU-UHFFFAOYSA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619055
3-(4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazin-3-yl)propanoic acid
CID 84641614
6-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carbonitrile
CID 84619871
3-methyl-3,4-dihydro-2H-benzo[h]chromen-4-amine
CID 43537547
3-(hydroxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carbonitrile
CID 84620174
2-(2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-13-yl)benzene-1,3-dicarbonitrile
CID 145009800
4-chloro-3,4-dihydro-2H-benzo[h]chromen-3-ol
CID 100944396
3-(4,8-dimethyl-2,3-dihydro-1,4-benzoxazin-3-yl)propanenitrile
CID 84622350
2-(1-methyl-2,3-dihydrobenzo[f][1,4]benzoxazin-2-yl)ethanamine
CID 84630321
2-oxo-3-(2-propan-2-ylphenyl)-1,3-oxazinane-4-carbonitrile
CID 117010661
13-chloro-12,14-dimethyl-12,14-diaza-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 102113073
(11S,14R)-16-oxatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6,8-pentaen-12-one
CID 164680920

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile?
The IUPAC name of 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile (CID 84624570) is 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile?
The canonical SMILES for 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile is CN1c2ccc3ccccc3c2OCC1C#N.
What is the InChIKey of 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile?
The InChIKey is JXKBNDNPOYXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O/c1-16-11(8-15)9-17-14-12-5-3-2-4-10(12)6-7-13(14)16/h2-7,11H,9H2,1H3.
What are the key properties of 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile?
4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydrobenzo[h][1,4]benzoxazine-3-carbonitrile is sourced from PubChem (CID 84624570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).