2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile

C16H10BrClN2 — CID 2383426

IUPAC2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1/N=C/C(Br)=C/c1ccccc1
InChIInChI=1S/C16H10BrClN2/c17-14(8-12-4-2-1-3-5-12)11-20-16-9-15(18)7-6-13(16)10-19/h1-9,11H/b14-8-,20-11+
InChIKeyVVVZQQZLGDSAKX-CDNGDMCGSA-N
MW345.63 g/mol
LogP5.35
Rot. Bonds3

About 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile

2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile (PubChem CID 2383426) has the molecular formula C16H10BrClN2 and a molecular weight of 345.63 g/mol. Its IUPAC name is 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile
PubChem CID2383426
Molecular FormulaC16H10BrClN2
Molecular Weight345.63 g/mol
Exact Mass343.97
IUPAC Name2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1/N=C/C(Br)=C/c1ccccc1
InChIInChI=1S/C16H10BrClN2/c17-14(8-12-4-2-1-3-5-12)11-20-16-9-15(18)7-6-13(16)10-19/h1-9,11H/b14-8-,20-11+
InChIKeyVVVZQQZLGDSAKX-CDNGDMCGSA-N
XLogP5.35
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile?
The IUPAC name of 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile (CID 2383426) is 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1/N=C/C(Br)=C/c1ccccc1.
What is the InChIKey of 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile?
The InChIKey is VVVZQQZLGDSAKX-CDNGDMCGSA-N. The full InChI is InChI=1S/C16H10BrClN2/c17-14(8-12-4-2-1-3-5-12)11-20-16-9-15(18)7-6-13(16)10-19/h1-9,11H/b14-8-,20-11+.
What are the key properties of 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile?
2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile has a molecular weight of 345.63 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-4-chlorobenzonitrile is sourced from PubChem (CID 2383426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).