6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile

C17H14BrClN2 — CID 63632225

IUPAC6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H14BrClN2/c18-14-6-5-13-10-17(11-20,8-7-12(13)9-14)21-16-4-2-1-3-15(16)19/h1-6,9,21H,7-8,10H2
InChIKeyIMGRCPKQDBVPRZ-UHFFFAOYSA-N
MW361.67 g/mol
LogP4.97
Rot. Bonds2

About 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile

6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 63632225) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID63632225
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H14BrClN2/c18-14-6-5-13-10-17(11-20,8-7-12(13)9-14)21-16-4-2-1-3-15(16)19/h1-6,9,21H,7-8,10H2
InChIKeyIMGRCPKQDBVPRZ-UHFFFAOYSA-N
XLogP4.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 63632225) is 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(Nc2ccccc2Cl)CCc2cc(Br)ccc2C1.
What is the InChIKey of 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is IMGRCPKQDBVPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c18-14-6-5-13-10-17(11-20,8-7-12(13)9-14)21-16-4-2-1-3-15(16)19/h1-6,9,21H,7-8,10H2.
What are the key properties of 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile?
6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 361.67 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloroanilino)-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 63632225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).