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

C10H15BrN2 — CID 142845576

IUPAC(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane
SMILESC=C/C(N)=C(C#N)\C=C(/C)Br.CC
InChIInChI=1S/C8H9BrN2.C2H6/c1-3-8(11)7(5-10)4-6(2)9;1-2/h3-4H,1,11H2,2H3;1-2H3/b6-4+,8-7-;
InChIKeyPBIXQTPQUQBCIL-UBWFGMHMSA-N
MW243.15 g/mol
LogP3.23
Rot. Bonds2

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

(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane (PubChem CID 142845576) has the molecular formula C10H15BrN2 and a molecular weight of 243.15 g/mol. Its IUPAC name is (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane.

Molecular Properties

Compound Name(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane
PubChem CID142845576
Molecular FormulaC10H15BrN2
Molecular Weight243.15 g/mol
Exact Mass242.04
IUPAC Name(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane
SMILESC=C/C(N)=C(C#N)\C=C(/C)Br.CC
InChIInChI=1S/C8H9BrN2.C2H6/c1-3-8(11)7(5-10)4-6(2)9;1-2/h3-4H,1,11H2,2H3;1-2H3/b6-4+,8-7-;
InChIKeyPBIXQTPQUQBCIL-UBWFGMHMSA-N
XLogP3.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 53.23
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'}

Analyze (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;ethane?
The IUPAC name of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane (CID 142845576) is (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane.
What is the SMILES notation for (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane?
The canonical SMILES for (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane is C=C/C(N)=C(C#N)\C=C(/C)Br.CC.
What is the InChIKey of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane?
The InChIKey is PBIXQTPQUQBCIL-UBWFGMHMSA-N. The full InChI is InChI=1S/C8H9BrN2.C2H6/c1-3-8(11)7(5-10)4-6(2)9;1-2/h3-4H,1,11H2,2H3;1-2H3/b6-4+,8-7-;.
What are the key properties of (2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane?
(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane has a molecular weight of 243.15 g/mol, XLogP of 3.23, 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;ethane is sourced from PubChem (CID 142845576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).