3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile

C10H9BrN2 — CID 78027613

IUPAC3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile
SMILESCc1cc(Br)ccc1C(N)=CC#N
InChIInChI=1S/C10H9BrN2/c1-7-6-8(11)2-3-9(7)10(13)4-5-12/h2-4,6H,13H2,1H3
InChIKeyXCYSEBFCOIIAHO-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.58
Rot. Bonds1

About 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile

3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile (PubChem CID 78027613) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile
PubChem CID78027613
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile
SMILESCc1cc(Br)ccc1C(N)=CC#N
InChIInChI=1S/C10H9BrN2/c1-7-6-8(11)2-3-9(7)10(13)4-5-12/h2-4,6H,13H2,1H3
InChIKeyXCYSEBFCOIIAHO-UHFFFAOYSA-N
XLogP2.58
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
CID 76922579
(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
CID 107954598
4-bromo-2-methylbenzenecarbothioic S-acid
CID 87286158
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
(4-bromo-2-methylphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43629619
4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
azane;4-bromo-2-methylaniline
CID 175038668
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
(Z)-3-amino-3-(2,4-dibromophenyl)-2-methylprop-2-enenitrile
CID 107954525
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
CID 79504305

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile?
The IUPAC name of 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile (CID 78027613) is 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile is Cc1cc(Br)ccc1C(N)=CC#N.
What is the InChIKey of 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile?
The InChIKey is XCYSEBFCOIIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2/c1-7-6-8(11)2-3-9(7)10(13)4-5-12/h2-4,6H,13H2,1H3.
What are the key properties of 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile?
3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile has a molecular weight of 237.10 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 78027613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).