2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile

C20H12ClN — CID 11483469

IUPAC2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile
SMILESN#CCc1cc2ccc3ccccc3c2c2cc(Cl)ccc12
InChIInChI=1S/C20H12ClN/c21-16-7-8-17-14(9-10-22)11-15-6-5-13-3-1-2-4-18(13)20(15)19(17)12-16/h1-8,11-12H,9H2
InChIKeyJSYAIGYWTQVDHJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP5.87
Rot. Bonds1

About 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile

2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile (PubChem CID 11483469) has the molecular formula C20H12ClN and a molecular weight of 301.78 g/mol. Its IUPAC name is 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile
PubChem CID11483469
Molecular FormulaC20H12ClN
Molecular Weight301.78 g/mol
Exact Mass301.07
IUPAC Name2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile
SMILESN#CCc1cc2ccc3ccccc3c2c2cc(Cl)ccc12
InChIInChI=1S/C20H12ClN/c21-16-7-8-17-14(9-10-22)11-15-6-5-13-3-1-2-4-18(13)20(15)19(17)12-16/h1-8,11-12H,9H2
InChIKeyJSYAIGYWTQVDHJ-UHFFFAOYSA-N
XLogP5.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.78
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,5-dichlorophenanthrene
CID 123462675
5-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 177100588
2-(2-benzyl-5-chlorophenyl)acetonitrile
CID 154091984
2-(7-chloroquinolin-4-yl)acetonitrile
CID 63203863
2-chlorobenzo[a]anthracene
CID 23367240
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
2-(6-chloroquinolin-4-yl)acetonitrile
CID 84777023
benzo[c]phenanthrene;chrysene
CID 161372898
2-(6-chloro-1-methylindol-3-yl)acetonitrile
CID 75355671
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
9-(4-chlorophenyl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 177100193
2-(7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17,19,21-undecaenyl)acetonitrile
CID 90697967

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile?
The IUPAC name of 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile (CID 11483469) is 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile.
What is the SMILES notation for 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile?
The canonical SMILES for 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile is N#CCc1cc2ccc3ccccc3c2c2cc(Cl)ccc12.
What is the InChIKey of 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile?
The InChIKey is JSYAIGYWTQVDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN/c21-16-7-8-17-14(9-10-22)11-15-6-5-13-3-1-2-4-18(13)20(15)19(17)12-16/h1-8,11-12H,9H2.
What are the key properties of 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile?
2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile has a molecular weight of 301.78 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzo[c]phenanthren-5-yl)acetonitrile is sourced from PubChem (CID 11483469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).