(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile

C11H15BrN2 — CID 139493766

IUPAC(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile
SMILESCC/C(C)=C/C(Br)=C(C#N)\C=C(/C)N
InChIInChI=1S/C11H15BrN2/c1-4-8(2)5-11(12)10(7-13)6-9(3)14/h5-6H,4,14H2,1-3H3/b8-5+,9-6+,11-10-
InChIKeyAKGNEGAGCQWTNW-LMHNHSADSA-N
MW255.16 g/mol
LogP3.38
Rot. Bonds3

About (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile

(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile (PubChem CID 139493766) has the molecular formula C11H15BrN2 and a molecular weight of 255.16 g/mol. Its IUPAC name is (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile
PubChem CID139493766
Molecular FormulaC11H15BrN2
Molecular Weight255.16 g/mol
Exact Mass254.04
IUPAC Name(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile
SMILESCC/C(C)=C/C(Br)=C(C#N)\C=C(/C)N
InChIInChI=1S/C11H15BrN2/c1-4-8(2)5-11(12)10(7-13)6-9(3)14/h5-6H,4,14H2,1-3H3/b8-5+,9-6+,11-10-
InChIKeyAKGNEGAGCQWTNW-LMHNHSADSA-N
XLogP3.38
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile (CID 139493766) is (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile is CC/C(C)=C/C(Br)=C(C#N)\C=C(/C)N.
What is the InChIKey of (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile?
The InChIKey is AKGNEGAGCQWTNW-LMHNHSADSA-N. The full InChI is InChI=1S/C11H15BrN2/c1-4-8(2)5-11(12)10(7-13)6-9(3)14/h5-6H,4,14H2,1-3H3/b8-5+,9-6+,11-10-.
What are the key properties of (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile?
(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile has a molecular weight of 255.16 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile is sourced from PubChem (CID 139493766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).