(E)-1-bromohept-2-ene

C7H13Br — CID 11622425

IUPAC(E)-1-bromohept-2-ene
SMILESCCCC/C=C/CBr
InChIInChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h5-6H,2-4,7H2,1H3/b6-5+
InChIKeyOWNFMPKLXRVOQC-AATRIKPKSA-N
MW177.09 g/mol
LogP3.13
Rot. Bonds4

About (E)-1-bromohept-2-ene

(E)-1-bromohept-2-ene (PubChem CID 11622425) has the molecular formula C7H13Br and a molecular weight of 177.09 g/mol. Its IUPAC name is (E)-1-bromohept-2-ene.

Molecular Properties

Compound Name(E)-1-bromohept-2-ene
PubChem CID11622425
Molecular FormulaC7H13Br
Molecular Weight177.09 g/mol
Exact Mass176.02
IUPAC Name(E)-1-bromohept-2-ene
SMILESCCCC/C=C/CBr
InChIInChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h5-6H,2-4,7H2,1H3/b6-5+
InChIKeyOWNFMPKLXRVOQC-AATRIKPKSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.09
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromohept-2-ene?
The IUPAC name of (E)-1-bromohept-2-ene (CID 11622425) is (E)-1-bromohept-2-ene.
What is the SMILES notation for (E)-1-bromohept-2-ene?
The canonical SMILES for (E)-1-bromohept-2-ene is CCCC/C=C/CBr.
What is the InChIKey of (E)-1-bromohept-2-ene?
The InChIKey is OWNFMPKLXRVOQC-AATRIKPKSA-N. The full InChI is InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h5-6H,2-4,7H2,1H3/b6-5+.
What are the key properties of (E)-1-bromohept-2-ene?
(E)-1-bromohept-2-ene has a molecular weight of 177.09 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromohept-2-ene is sourced from PubChem (CID 11622425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).