(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile

C9H4Br2ClN — CID 107954598

IUPAC(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
SMILESN#C/C=C(/Cl)c1ccc(Br)cc1Br
InChIInChI=1S/C9H4Br2ClN/c10-6-1-2-7(8(11)5-6)9(12)3-4-13/h1-3,5H/b9-3+
InChIKeyNQDQJBQGJZKTHA-YCRREMRBSA-N
MW321.40 g/mol
LogP4.31
Rot. Bonds1

About (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile

(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile (PubChem CID 107954598) has the molecular formula C9H4Br2ClN and a molecular weight of 321.40 g/mol. Its IUPAC name is (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
PubChem CID107954598
Molecular FormulaC9H4Br2ClN
Molecular Weight321.40 g/mol
Exact Mass318.84
IUPAC Name(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
SMILESN#C/C=C(/Cl)c1ccc(Br)cc1Br
InChIInChI=1S/C9H4Br2ClN/c10-6-1-2-7(8(11)5-6)9(12)3-4-13/h1-3,5H/b9-3+
InChIKeyNQDQJBQGJZKTHA-YCRREMRBSA-N
XLogP4.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.31
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

(E)-3-(3-bromo-4-chlorophenyl)-3-chloroprop-2-enenitrile
CID 107989248
3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile
CID 78027613
3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922574
(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
CID 43155445
2,4-dibromo-N-methylbenzamide
CID 54214948
(Z)-3-amino-3-(2,4-dibromophenyl)-2-methylprop-2-enenitrile
CID 107954525
3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
CID 76986065
2,4-dibromobenzoic acid
CID 11896
3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
CID 79217951
2,4-dibromo-N-carbamoylbenzamide
CID 107941660
2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
CID 76922579

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile (CID 107954598) is (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile is N#C/C=C(/Cl)c1ccc(Br)cc1Br.
What is the InChIKey of (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile?
The InChIKey is NQDQJBQGJZKTHA-YCRREMRBSA-N. The full InChI is InChI=1S/C9H4Br2ClN/c10-6-1-2-7(8(11)5-6)9(12)3-4-13/h1-3,5H/b9-3+.
What are the key properties of (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile?
(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile has a molecular weight of 321.40 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile is sourced from PubChem (CID 107954598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).