N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine

C11H12BrN — CID 142562392

IUPACN-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C)C1=CC(Br)=CCC1
InChIInChI=1S/C11H12BrN/c1-3-7-13-9(2)10-5-4-6-11(12)8-10/h3,6-8H,1-2,4-5H2/b13-7+
InChIKeyDREJKOCWSCKONN-NTUHNPAUSA-N
MW238.13 g/mol
LogP3.76
Rot. Bonds3

About N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine

N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine (PubChem CID 142562392) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine
PubChem CID142562392
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC NameN-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C)C1=CC(Br)=CCC1
InChIInChI=1S/C11H12BrN/c1-3-7-13-9(2)10-5-4-6-11(12)8-10/h3,6-8H,1-2,4-5H2/b13-7+
InChIKeyDREJKOCWSCKONN-NTUHNPAUSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromocyclohexa-1,3-dien-1-ol
CID 90443894
2-ethenyl-1-methyl-4-prop-1-en-2-ylcyclohepta-1,4-diene
CID 10844978
5-buta-1,3-dien-2-yl-N'-methylcyclohexa-1,5-diene-1-carboximidamide
CID 145365892
3-bromo-1-propan-2-ylcyclohexa-1,3-diene
CID 22253898
3-bromocyclohexa-1,3-diene-1-sulfonyl chloride
CID 126661079
3-bromo-1-methylcyclohepta-1,3-diene
CID 163730925
ethane;3-ethenyl-1,2-dimethylcyclohexa-1,3-diene
CID 143703255
prop-2-enylidenecarbamic acid
CID 175459397
cyclobutene-1-carbothioic S-acid
CID 87248869
1-methyl-3-prop-2-enylideneurea
CID 91455060
butane;N-prop-1-en-2-ylprop-2-en-1-imine
CID 144787234
chloroethene;N-(hydroxymethyl)cyclobutene-1-carboxamide
CID 88691060

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine?
The IUPAC name of N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine (CID 142562392) is N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine.
What is the SMILES notation for N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine?
The canonical SMILES for N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine is C=C/C=N/C(=C)C1=CC(Br)=CCC1.
What is the InChIKey of N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine?
The InChIKey is DREJKOCWSCKONN-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-7-13-9(2)10-5-4-6-11(12)8-10/h3,6-8H,1-2,4-5H2/b13-7+.
What are the key properties of N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine?
N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine has a molecular weight of 238.13 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromocyclohexa-1,3-dien-1-yl)ethenyl]prop-2-en-1-imine is sourced from PubChem (CID 142562392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).