2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one

C15H21NO — CID 123834234

IUPAC2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one
SMILES[H]/N=C(\CCC)C(=O)C1=CCC=CC(C(C)C)=C1
InChIInChI=1S/C15H21NO/c1-4-7-14(16)15(17)13-9-6-5-8-12(10-13)11(2)3/h5,8-11,16H,4,6-7H2,1-3H3/b16-14+
InChIKeyRQEBFMOZSDWDEE-JQIJEIRASA-N
MW231.34 g/mol
LogP3.84
Rot. Bonds5

About 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one

2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one (PubChem CID 123834234) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one.

Molecular Properties

Compound Name2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one
PubChem CID123834234
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one
SMILES[H]/N=C(\CCC)C(=O)C1=CCC=CC(C(C)C)=C1
InChIInChI=1S/C15H21NO/c1-4-7-14(16)15(17)13-9-6-5-8-12(10-13)11(2)3/h5,8-11,16H,4,6-7H2,1-3H3/b16-14+
InChIKeyRQEBFMOZSDWDEE-JQIJEIRASA-N
XLogP3.84
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
4-Imino-2,6-dimethylcyclohex-2-en-1-one
CID 178244250
1-(5-Imino-3-methylcyclohepta-1,6-dien-1-yl)ethanone
CID 90855946
(E)-2-imino-4-propan-2-yloct-4-en-3-one
CID 91087920
(Z,5E)-5-ethylidene-6-imino-3-methyldec-7-en-4-one
CID 91262997
3-But-2-enylidene-5-iminohexane-2,4-dione
CID 123328689
(7E)-9-imino-7-methyl-4,6-dimethylidenedeca-2,7-dien-5-one
CID 123368774
4-imino-2-[(2E)-2-prop-2-enylhexa-2,4-dienyl]cyclopent-2-en-1-one
CID 123775770
5-Ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one
CID 123947533
4-(2,6-Diiminoheptan-4-ylidene)cyclohex-2-en-1-one
CID 123982835
(5Z,6E)-5-ethylidene-2-imino-6-prop-2-enylidenecyclohex-3-en-1-one
CID 138657118
(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

Frequently Asked Questions

What is the IUPAC name of 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one?
The IUPAC name of 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one (CID 123834234) is 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one.
What is the SMILES notation for 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one?
The canonical SMILES for 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one is [H]/N=C(\CCC)C(=O)C1=CCC=CC(C(C)C)=C1.
What is the InChIKey of 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one?
The InChIKey is RQEBFMOZSDWDEE-JQIJEIRASA-N. The full InChI is InChI=1S/C15H21NO/c1-4-7-14(16)15(17)13-9-6-5-8-12(10-13)11(2)3/h5,8-11,16H,4,6-7H2,1-3H3/b16-14+.
What are the key properties of 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one?
2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one is sourced from PubChem (CID 123834234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).