3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile

C14H10ClN — CID 76922351

IUPAC3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1cccc2ccccc12
InChIInChI=1S/C14H10ClN/c1-10(9-16)14(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1H3
InChIKeyULTAYNFBNXIQEP-UHFFFAOYSA-N
MW227.69 g/mol
LogP4.33
Rot. Bonds1

About 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile

3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile (PubChem CID 76922351) has the molecular formula C14H10ClN and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile
PubChem CID76922351
Molecular FormulaC14H10ClN
Molecular Weight227.69 g/mol
Exact Mass227.05
IUPAC Name3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1cccc2ccccc12
InChIInChI=1S/C14H10ClN/c1-10(9-16)14(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1H3
InChIKeyULTAYNFBNXIQEP-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-ylethylidenezirconium(2+)
CID 158619381
(Z)-3-(4-chlorophenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 6073171
1-(1-bromoprop-1-en-2-yl)naphthalene
CID 158497087
3-(1-benzothiophen-2-yl)-3-chloro-2-methylprop-2-enenitrile
CID 76922600
azane;1-prop-1-en-2-ylnaphthalene
CID 122612227
(Z)-3-naphthalen-1-ylbut-2-enal
CID 138583647
naphthalene-1-carbonitrile;naphthalene-1-carboxamide
CID 158583928
(Z)-4-naphthalen-1-ylpent-3-en-2-ol
CID 103971171
chloromethane;ethane;naphthalen-1-ol
CID 144848699
triethyl-[(E)-2-naphthalen-1-ylprop-1-enyl]silane
CID 101087823
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922437
3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922539

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile (CID 76922351) is 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile is CC(C#N)=C(Cl)c1cccc2ccccc12.
What is the InChIKey of 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is ULTAYNFBNXIQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN/c1-10(9-16)14(15)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,1H3.
What are the key properties of 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile?
3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 227.69 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-3-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 76922351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).