1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one

C13H19NO — CID 123709377

IUPAC1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one
SMILES[H]/N=C1\C=CC(CC(C)C)C(C(=O)C=C)C1
InChIInChI=1S/C13H19NO/c1-4-13(15)12-8-11(14)6-5-10(12)7-9(2)3/h4-6,9-10,12,14H,1,7-8H2,2-3H3/b14-11+
InChIKeyLVSYMZZFSSLWGG-SDNWHVSQSA-N
MW205.30 g/mol
LogP3.00
Rot. Bonds4

About 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one

1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one (PubChem CID 123709377) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one
PubChem CID123709377
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one
SMILES[H]/N=C1\C=CC(CC(C)C)C(C(=O)C=C)C1
InChIInChI=1S/C13H19NO/c1-4-13(15)12-8-11(14)6-5-10(12)7-9(2)3/h4-6,9-10,12,14H,1,7-8H2,2-3H3/b14-11+
InChIKeyLVSYMZZFSSLWGG-SDNWHVSQSA-N
XLogP3.00
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Di-t-butyl-1,4-benzoquinonimine
CID 129745327
2,6-Diisopropyl-4-iminocyclohexa-2,5-dien-1-one
CID 129747366
[2-(6-Oxocyclohexa-2,4-dien-1-yl)cyclohexylidene]azanium
CID 135015036
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
4,6-Diimino-3,5-dimethylcyclohex-2-en-1-one
CID 57207871
1-Cyclohex-3-en-1-yl-1-iminopropan-2-one
CID 89105658
5-[6-(Aminomethyl)-5-iminocyclohex-3-en-1-yl]-3-methylhexan-2-one
CID 90741095
(9E,12E)-13-ethyl-8-imino-4,9,10,15-tetramethyl-5-(3-methylbut-1-en-2-yl)hexadeca-9,12-dien-2-one
CID 90875133
2-Imino-6-methyldec-8-en-3-one
CID 90885707
1-(4-Iminocyclohex-2-en-1-yl)ethanone
CID 90892543
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997
8-Imino-1,3,5,8a-tetrahydronaphthalen-2-one
CID 91425909

Frequently Asked Questions

What is the IUPAC name of 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one (CID 123709377) is 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one is [H]/N=C1\C=CC(CC(C)C)C(C(=O)C=C)C1.
What is the InChIKey of 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one?
The InChIKey is LVSYMZZFSSLWGG-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H19NO/c1-4-13(15)12-8-11(14)6-5-10(12)7-9(2)3/h4-6,9-10,12,14H,1,7-8H2,2-3H3/b14-11+.
What are the key properties of 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one?
1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one has a molecular weight of 205.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-imino-2-(2-methylpropyl)cyclohex-3-en-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123709377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).