(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile

C8H9BrN2 — CID 142845577

IUPAC(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile
SMILESC=C/C(N)=C(C#N)\C=C(/C)Br
InChIInChI=1S/C8H9BrN2/c1-3-8(11)7(5-10)4-6(2)9/h3-4H,1,11H2,2H3/b6-4+,8-7-
InChIKeyACEKEEODQUMBCC-AQXDOAQYSA-N
MW213.08 g/mol
LogP2.21
Rot. Bonds2

About (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile

(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile (PubChem CID 142845577) has the molecular formula C8H9BrN2 and a molecular weight of 213.08 g/mol. Its IUPAC name is (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile
PubChem CID142845577
Molecular FormulaC8H9BrN2
Molecular Weight213.08 g/mol
Exact Mass211.99
IUPAC Name(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile
SMILESC=C/C(N)=C(C#N)\C=C(/C)Br
InChIInChI=1S/C8H9BrN2/c1-3-8(11)7(5-10)4-6(2)9/h3-4H,1,11H2,2H3/b6-4+,8-7-
InChIKeyACEKEEODQUMBCC-AQXDOAQYSA-N
XLogP2.21
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.08
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-4-amino-2-ethylidenehexa-3,5-dienenitrile
CID 89066197
(2E,3E)-3-amino-2-ethylidenehexa-3,5-dienenitrile
CID 89324990
(3E,5Z)-4-amino-2-methylidenehepta-3,5-dienenitrile
CID 89596201
(2Z,3E)-2-(1-aminoethylidene)-3-methylhexa-3,5-dienenitrile
CID 118975128
(2E)-4-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 134293680
(Z,2E)-2-(1-aminoethylidene)pent-3-enenitrile
CID 134445383
(2Z)-2-[(E)-2-aminoprop-1-enyl]-3-bromopenta-2,4-dienenitrile
CID 134514012
(2Z,4Z)-3-amino-2,6-dimethylhepta-2,4,6-trienenitrile
CID 137434636
(2Z,4Z)-3-amino-2-ethenylhepta-2,4-dienedinitrile
CID 138671728
(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile
CID 139493766
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
(Z,2E)-3-amino-4-methyl-2-prop-2-enylidenehex-3-enenitrile
CID 142300378

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile?
The IUPAC name of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile (CID 142845577) is (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile?
The canonical SMILES for (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile is C=C/C(N)=C(C#N)\C=C(/C)Br.
What is the InChIKey of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile?
The InChIKey is ACEKEEODQUMBCC-AQXDOAQYSA-N. The full InChI is InChI=1S/C8H9BrN2/c1-3-8(11)7(5-10)4-6(2)9/h3-4H,1,11H2,2H3/b6-4+,8-7-.
What are the key properties of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile?
(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile has a molecular weight of 213.08 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile is sourced from PubChem (CID 142845577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).