4-bromo-9-chlorophenanthrene-1-carbonitrile

C15H7BrClN — CID 170160783

IUPAC4-bromo-9-chlorophenanthrene-1-carbonitrile
SMILESN#Cc1ccc(Br)c2c1cc(Cl)c1ccccc12
InChIInChI=1S/C15H7BrClN/c16-13-6-5-9(8-18)12-7-14(17)10-3-1-2-4-11(10)15(12)13/h1-7H
InChIKeyRKOJXPLQKNOEFC-UHFFFAOYSA-N
MW316.59 g/mol
LogP5.28
Rot. Bonds

About 4-bromo-9-chlorophenanthrene-1-carbonitrile

4-bromo-9-chlorophenanthrene-1-carbonitrile (PubChem CID 170160783) has the molecular formula C15H7BrClN and a molecular weight of 316.59 g/mol. Its IUPAC name is 4-bromo-9-chlorophenanthrene-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-9-chlorophenanthrene-1-carbonitrile
PubChem CID170160783
Molecular FormulaC15H7BrClN
Molecular Weight316.59 g/mol
Exact Mass314.95
IUPAC Name4-bromo-9-chlorophenanthrene-1-carbonitrile
SMILESN#Cc1ccc(Br)c2c1cc(Cl)c1ccccc12
InChIInChI=1S/C15H7BrClN/c16-13-6-5-9(8-18)12-7-14(17)10-3-1-2-4-11(10)15(12)13/h1-7H
InChIKeyRKOJXPLQKNOEFC-UHFFFAOYSA-N
XLogP5.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.59
LogP ≤ 55.28
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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9-chlorophenanthrene-1-carbonitrile?
The IUPAC name of 4-bromo-9-chlorophenanthrene-1-carbonitrile (CID 170160783) is 4-bromo-9-chlorophenanthrene-1-carbonitrile.
What is the SMILES notation for 4-bromo-9-chlorophenanthrene-1-carbonitrile?
The canonical SMILES for 4-bromo-9-chlorophenanthrene-1-carbonitrile is N#Cc1ccc(Br)c2c1cc(Cl)c1ccccc12.
What is the InChIKey of 4-bromo-9-chlorophenanthrene-1-carbonitrile?
The InChIKey is RKOJXPLQKNOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClN/c16-13-6-5-9(8-18)12-7-14(17)10-3-1-2-4-11(10)15(12)13/h1-7H.
What are the key properties of 4-bromo-9-chlorophenanthrene-1-carbonitrile?
4-bromo-9-chlorophenanthrene-1-carbonitrile has a molecular weight of 316.59 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9-chlorophenanthrene-1-carbonitrile is sourced from PubChem (CID 170160783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).