(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile

C10H6BrCl2N — CID 101407941

IUPAC(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c(Cl)c1)CBr
InChIInChI=1S/C10H6BrCl2N/c11-5-8(6-14)3-7-1-2-9(12)10(13)4-7/h1-4H,5H2/b8-3-
InChIKeyGYANHGRTEZPGRL-BAQGIRSFSA-N
MW290.98 g/mol
LogP4.30
Rot. Bonds2

About (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile

(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 101407941) has the molecular formula C10H6BrCl2N and a molecular weight of 290.98 g/mol. Its IUPAC name is (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
PubChem CID101407941
Molecular FormulaC10H6BrCl2N
Molecular Weight290.98 g/mol
Exact Mass288.91
IUPAC Name(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c(Cl)c1)CBr
InChIInChI=1S/C10H6BrCl2N/c11-5-8(6-14)3-7-1-2-9(12)10(13)4-7/h1-4H,5H2/b8-3-
InChIKeyGYANHGRTEZPGRL-BAQGIRSFSA-N
XLogP4.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.98
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
3-(3,4-dichlorophenyl)-2-methylprop-2-en-1-ol
CID 79335243
2-amino-3-(3,4-dichlorophenyl)prop-2-enoic acid
CID 130167282
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(E)-2-(3,4-dichlorophenyl)-1-N'-methoxyethene-1,1-diamine
CID 117058994
3-(3,4-dichlorophenyl)-2-methylprop-2-enal
CID 79331938
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
(E)-3-(3,4-dichlorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18292390
propan-2-yl N-[2-cyano-3-(3,4-dichlorophenyl)prop-2-enoyl]carbamate
CID 68712881
2-cyano-3-(3,4-dichlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 78575259

Frequently Asked Questions

What is the IUPAC name of (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile (CID 101407941) is (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)c(Cl)c1)CBr.
What is the InChIKey of (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is GYANHGRTEZPGRL-BAQGIRSFSA-N. The full InChI is InChI=1S/C10H6BrCl2N/c11-5-8(6-14)3-7-1-2-9(12)10(13)4-7/h1-4H,5H2/b8-3-.
What are the key properties of (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile?
(E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 290.98 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(bromomethyl)-3-(3,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 101407941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).