3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile

C10H7BrClN — CID 76922539

IUPAC3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1cccc(Br)c1
InChIInChI=1S/C10H7BrClN/c1-7(6-13)10(12)8-3-2-4-9(11)5-8/h2-5H,1H3
InChIKeyPWLFCGWBORLKMT-UHFFFAOYSA-N
MW256.53 g/mol
LogP3.94
Rot. Bonds1

About 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile

3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile (PubChem CID 76922539) has the molecular formula C10H7BrClN and a molecular weight of 256.53 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
PubChem CID76922539
Molecular FormulaC10H7BrClN
Molecular Weight256.53 g/mol
Exact Mass254.95
IUPAC Name3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1cccc(Br)c1
InChIInChI=1S/C10H7BrClN/c1-7(6-13)10(12)8-3-2-4-9(11)5-8/h2-5H,1H3
InChIKeyPWLFCGWBORLKMT-UHFFFAOYSA-N
XLogP3.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 53.94
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

(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile
CID 115354144
3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922574
(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
CID 107981275
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
1-bromo-3-(4,4,4-trichlorobut-1-en-2-yl)benzene
CID 12832761
3-bromo-N-[(3-bromophenyl)-chloromethylidene]-4-methylbenzenecarbohydrazonoyl chloride
CID 123309904
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
3-bromobenzoic acid;ethane
CID 143530590
(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
CID 57452364
potassium 3-(3-bromophenyl)-3-cyanoprop-2-enoate
CID 67046107
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile?
The IUPAC name of 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile (CID 76922539) is 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile is CC(C#N)=C(Cl)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile?
The InChIKey is PWLFCGWBORLKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN/c1-7(6-13)10(12)8-3-2-4-9(11)5-8/h2-5H,1H3.
What are the key properties of 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile?
3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile has a molecular weight of 256.53 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile is sourced from PubChem (CID 76922539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).