7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile

C12H12BrNO — CID 162342582

IUPAC7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile
SMILESCC1(C)CC(C#N)c2ccc(Br)cc2O1
InChIInChI=1S/C12H12BrNO/c1-12(2)6-8(7-14)10-4-3-9(13)5-11(10)15-12/h3-5,8H,6H2,1-2H3
InChIKeyRPWHQTRCSJSPIF-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.62
Rot. Bonds

About 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile

7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile (PubChem CID 162342582) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile
PubChem CID162342582
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile
SMILESCC1(C)CC(C#N)c2ccc(Br)cc2O1
InChIInChI=1S/C12H12BrNO/c1-12(2)6-8(7-14)10-4-3-9(13)5-11(10)15-12/h3-5,8H,6H2,1-2H3
InChIKeyRPWHQTRCSJSPIF-UHFFFAOYSA-N
XLogP3.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-7-bromo-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 97050676
7-bromo-N,2,2-trimethyl-3,4-dihydrochromen-4-amine
CID 79982958
6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene
CID 87666640
2,2,6,8-tetramethyl-3,4-dihydrochromene-4-carbonitrile
CID 82078660
6-bromo-N-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81480897
(4S)-7-bromo-2-ethyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949705
2-(3-bromophenyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701250
(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104949560
(4S)-7-bromo-2'-methylspiro[3,4-dihydrochromene-2,4'-thiolane]-4-ol
CID 104949633
7-bromo-2',6'-dimethylspiro[3,4-dihydrochromene-2,4'-oxane]-4-amine
CID 114709220
7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carbonitrile
CID 82245030
(4S)-7-bromo-2-methyl-2-pentyl-3,4-dihydrochromen-4-amine
CID 104945747

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile?
The IUPAC name of 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile (CID 162342582) is 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile?
The canonical SMILES for 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile is CC1(C)CC(C#N)c2ccc(Br)cc2O1.
What is the InChIKey of 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile?
The InChIKey is RPWHQTRCSJSPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-12(2)6-8(7-14)10-4-3-9(13)5-11(10)15-12/h3-5,8H,6H2,1-2H3.
What are the key properties of 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile?
7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile has a molecular weight of 266.14 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 162342582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).