5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione

C15H21NO2 — CID 123910002

IUPAC5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione
SMILES[H]/N=C(\C)CCC=C(C)CC1=CCC(=O)CCC1=O
InChIInChI=1S/C15H21NO2/c1-11(4-3-5-12(2)16)10-13-6-7-14(17)8-9-15(13)18/h4,6,16H,3,5,7-10H2,1-2H3/b11-4?,16-12+
InChIKeyTXSHYPGXBSLMJG-WOCJIAOWSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds5

About 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione

5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione (PubChem CID 123910002) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione.

Molecular Properties

Compound Name5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione
PubChem CID123910002
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione
SMILES[H]/N=C(\C)CCC=C(C)CC1=CCC(=O)CCC1=O
InChIInChI=1S/C15H21NO2/c1-11(4-3-5-12(2)16)10-13-6-7-14(17)8-9-15(13)18/h4,6,16H,3,5,7-10H2,1-2H3/b11-4?,16-12+
InChIKeyTXSHYPGXBSLMJG-WOCJIAOWSA-N
XLogP3.39
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-1,4-benzoquinonimine
CID 129743105
Diethylbenzoquinonimine
CID 129850744
Ethylmethylbenzoquinoneimine
CID 166174992
5-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 56613538
6-Imino-2-methylcyclohex-2-ene-1,4-dione
CID 57192632
5-Imino-2,3-dimethylcyclohex-2-ene-1,4-dione
CID 57277998
2-Ethylidene-5-iminocyclohexane-1,4-dione
CID 90860502
(E)-2-iminonon-7-ene-3,6-dione
CID 123712216
4-imino-2-[(2E)-2-prop-2-enylhexa-2,4-dienyl]cyclopent-2-en-1-one
CID 123775770
(Z,5E)-5-ethylidene-1-imino-1-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)non-6-en-4-one
CID 139563439
10-Imino-2-methylundec-1-ene-3,8-dione
CID 155055760
9-Imino-2-methyldec-1-en-3-one
CID 158349859

Frequently Asked Questions

What is the IUPAC name of 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione?
The IUPAC name of 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione (CID 123910002) is 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione.
What is the SMILES notation for 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione?
The canonical SMILES for 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione is [H]/N=C(\C)CCC=C(C)CC1=CCC(=O)CCC1=O.
What is the InChIKey of 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione?
The InChIKey is TXSHYPGXBSLMJG-WOCJIAOWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(4-3-5-12(2)16)10-13-6-7-14(17)8-9-15(13)18/h4,6,16H,3,5,7-10H2,1-2H3/b11-4?,16-12+.
What are the key properties of 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione?
5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione has a molecular weight of 247.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-imino-2-methylhept-2-enyl)cyclohept-5-ene-1,4-dione is sourced from PubChem (CID 123910002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).