8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile

C10H9BrN2O — CID 169122209

IUPAC8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile
SMILESCC1(C#N)CNc2cccc(Br)c2O1
InChIInChI=1S/C10H9BrN2O/c1-10(5-12)6-13-8-4-2-3-7(11)9(8)14-10/h2-4,13H,6H2,1H3
InChIKeyKYHOFCCNDSFPPG-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.54
Rot. Bonds

About 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile

8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile (PubChem CID 169122209) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile.

Molecular Properties

Compound Name8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile
PubChem CID169122209
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile
SMILESCC1(C#N)CNc2cccc(Br)c2O1
InChIInChI=1S/C10H9BrN2O/c1-10(5-12)6-13-8-4-2-3-7(11)9(8)14-10/h2-4,13H,6H2,1H3
InChIKeyKYHOFCCNDSFPPG-UHFFFAOYSA-N
XLogP2.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-bromo-3,4-dihydro-2H-1,4-benzoxazine;ethane
CID 177141875
8-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 79017783
9-chloro-3,3-dimethyl-4,5-dihydro-2H-1,5-benzoxazepine
CID 82230621
3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 80503717
6-bromo-4,4-dimethyl-1,2,3,4a,10,10a-hexahydrophenoxazine
CID 114287306
7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile
CID 118338121
5-bromo-4-methylspiro[1,2-dihydroquinoxaline-3,1'-cyclohexane]
CID 115097943
3-iodo-3-methyl-1,2-dihydroindole
CID 166899388
1-bromo-5,10-dihydrophenazine
CID 155754239
8-methoxy-3,3-dimethyl-2,4-dihydro-1,4-benzoxazine
CID 115095090
(3aS,8bS)-5-bromo-3-ethenyl-3a-nitro-3,8b-dihydro-2H-cyclopenta[b][1]benzofuran-1,1-dicarbonitrile
CID 135035158
2-methyl-2-propan-2-yl-3,4-dihydro-1,4-benzoxazine
CID 114494580

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile?
The IUPAC name of 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile (CID 169122209) is 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile.
What is the SMILES notation for 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile?
The canonical SMILES for 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile is CC1(C#N)CNc2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile?
The InChIKey is KYHOFCCNDSFPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-10(5-12)6-13-8-4-2-3-7(11)9(8)14-10/h2-4,13H,6H2,1H3.
What are the key properties of 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile?
8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile has a molecular weight of 253.10 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyl-3,4-dihydro-1,4-benzoxazine-2-carbonitrile is sourced from PubChem (CID 169122209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).