2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

C18H15Cl2N — CID 65406711

IUPAC2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Cc2cc(Cl)ccc2Cl)CCc2ccccc2C1
InChIInChI=1S/C18H15Cl2N/c19-16-5-6-17(20)15(9-16)11-18(12-21)8-7-13-3-1-2-4-14(13)10-18/h1-6,9H,7-8,10-11H2
InChIKeyPKEMOZGKHAHRRB-UHFFFAOYSA-N
MW316.23 g/mol
LogP5.23
Rot. Bonds2

About 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 65406711) has the molecular formula C18H15Cl2N and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID65406711
Molecular FormulaC18H15Cl2N
Molecular Weight316.23 g/mol
Exact Mass315.06
IUPAC Name2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESN#CC1(Cc2cc(Cl)ccc2Cl)CCc2ccccc2C1
InChIInChI=1S/C18H15Cl2N/c19-16-5-6-17(20)15(9-16)11-18(12-21)8-7-13-3-1-2-4-14(13)10-18/h1-6,9H,7-8,10-11H2
InChIKeyPKEMOZGKHAHRRB-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 65406711) is 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is N#CC1(Cc2cc(Cl)ccc2Cl)CCc2ccccc2C1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is PKEMOZGKHAHRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N/c19-16-5-6-17(20)15(9-16)11-18(12-21)8-7-13-3-1-2-4-14(13)10-18/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 316.23 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl]-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 65406711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).