4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile

C10H8BrClN2 — CID 107900474

IUPAC4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC/C=C/Cl
InChIInChI=1S/C10H8BrClN2/c11-9-3-2-8(7-13)10(6-9)14-5-1-4-12/h1-4,6,14H,5H2/b4-1+
InChIKeyPVYOCCSKNVTBIC-DAFODLJHSA-N
MW271.55 g/mol
LogP3.49
Rot. Bonds3

About 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile

4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile (PubChem CID 107900474) has the molecular formula C10H8BrClN2 and a molecular weight of 271.55 g/mol. Its IUPAC name is 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile
PubChem CID107900474
Molecular FormulaC10H8BrClN2
Molecular Weight271.55 g/mol
Exact Mass269.96
IUPAC Name4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC/C=C/Cl
InChIInChI=1S/C10H8BrClN2/c11-9-3-2-8(7-13)10(6-9)14-5-1-4-12/h1-4,6,14H,5H2/b4-1+
InChIKeyPVYOCCSKNVTBIC-DAFODLJHSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-bromo-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile (CID 107900474) is 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile is N#Cc1ccc(Br)cc1NC/C=C/Cl.
What is the InChIKey of 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile?
The InChIKey is PVYOCCSKNVTBIC-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8BrClN2/c11-9-3-2-8(7-13)10(6-9)14-5-1-4-12/h1-4,6,14H,5H2/b4-1+.
What are the key properties of 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile?
4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile has a molecular weight of 271.55 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile is sourced from PubChem (CID 107900474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).