3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile

C9H11BrN2 — CID 144556556

IUPAC3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile
SMILESC=C(Br)/C=N/C(=C)C(C)(C)C#N
InChIInChI=1S/C9H11BrN2/c1-7(10)5-12-8(2)9(3,4)6-11/h5H,1-2H2,3-4H3/b12-5+
InChIKeyDWBMRQQOGGOWKA-LFYBBSHMSA-N
MW227.10 g/mol
LogP3.03
Rot. Bonds3

About 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile

3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile (PubChem CID 144556556) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile
PubChem CID144556556
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile
SMILESC=C(Br)/C=N/C(=C)C(C)(C)C#N
InChIInChI=1S/C9H11BrN2/c1-7(10)5-12-8(2)9(3,4)6-11/h5H,1-2H2,3-4H3/b12-5+
InChIKeyDWBMRQQOGGOWKA-LFYBBSHMSA-N
XLogP3.03
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile?
The IUPAC name of 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile (CID 144556556) is 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile.
What is the SMILES notation for 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile?
The canonical SMILES for 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile is C=C(Br)/C=N/C(=C)C(C)(C)C#N.
What is the InChIKey of 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile?
The InChIKey is DWBMRQQOGGOWKA-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H11BrN2/c1-7(10)5-12-8(2)9(3,4)6-11/h5H,1-2H2,3-4H3/b12-5+.
What are the key properties of 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile?
3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile has a molecular weight of 227.10 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile is sourced from PubChem (CID 144556556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).