N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine

C7H10BrN — CID 174098944

IUPACN-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine
SMILESC=CC(C)=N/C(Br)=C\C
InChIInChI=1S/C7H10BrN/c1-4-6(3)9-7(8)5-2/h4-5H,1H2,2-3H3/b7-5-,9-6?
InChIKeyDWEBVEAKGZCLGZ-WKOMHGTBSA-N
MW188.07 g/mol
LogP2.89
Rot. Bonds2

About N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine

N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine (PubChem CID 174098944) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine.

Molecular Properties

Compound NameN-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine
PubChem CID174098944
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC NameN-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine
SMILESC=CC(C)=N/C(Br)=C\C
InChIInChI=1S/C7H10BrN/c1-4-6(3)9-7(8)5-2/h4-5H,1H2,2-3H3/b7-5-,9-6?
InChIKeyDWEBVEAKGZCLGZ-WKOMHGTBSA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine?
The IUPAC name of N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine (CID 174098944) is N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine.
What is the SMILES notation for N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine?
The canonical SMILES for N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine is C=CC(C)=N/C(Br)=C\C.
What is the InChIKey of N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine?
The InChIKey is DWEBVEAKGZCLGZ-WKOMHGTBSA-N. The full InChI is InChI=1S/C7H10BrN/c1-4-6(3)9-7(8)5-2/h4-5H,1H2,2-3H3/b7-5-,9-6?.
What are the key properties of N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine?
N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine has a molecular weight of 188.07 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-bromoprop-1-enyl]but-3-en-2-imine is sourced from PubChem (CID 174098944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).