1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one

C16H23NO — CID 91152693

IUPAC1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
SMILES[H]/N=C/CC1C=CC(C2CC2C(=O)C(C)CC)=CC1
InChIInChI=1S/C16H23NO/c1-3-11(2)16(18)15-10-14(15)13-6-4-12(5-7-13)8-9-17/h4,6-7,9,11-12,14-15,17H,3,5,8,10H2,1-2H3/b17-9+
InChIKeyRUFYRCRCPGNZOE-RQZCQDPDSA-N
MW245.37 g/mol
LogP3.78
Rot. Bonds6

About 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one

1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one (PubChem CID 91152693) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
PubChem CID91152693
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one
SMILES[H]/N=C/CC1C=CC(C2CC2C(=O)C(C)CC)=CC1
InChIInChI=1S/C16H23NO/c1-3-11(2)16(18)15-10-14(15)13-6-4-12(5-7-13)8-9-17/h4,6-7,9,11-12,14-15,17H,3,5,8,10H2,1-2H3/b17-9+
InChIKeyRUFYRCRCPGNZOE-RQZCQDPDSA-N
XLogP3.78
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Fluorocyclohepta-1,2,3,5-tetraen-1-yl)methyl]-4-iminobutan-2-one
CID 91003107
1-[(4S)-4-cyclopropyl-6-fluorocyclohex-2-en-1-yl]-3-iminopropan-2-one
CID 164078240
3-[(3-fluoro-4-methylidenecyclohexa-1,5-dien-1-yl)methyl]-7-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienylidene]hydrazinylidene]heptan-2-one
CID 162740234
3-[(2Z,4Z)-6-iminohexa-2,4-dien-3-yl]cyclohexan-1-one
CID 118651253
3-(Cyclohexa-2,4-dien-1-ylmethyl)-1,4-diiminobutan-2-one
CID 123802486
3-(6-Cyclopropylcyclohexa-1,5-dien-1-yl)-4-iminopentan-2-one
CID 123949666
(3Z,5Z)-5-methylhepta-1,3,5-triene;1-[(1R)-3-methyl-2-(methyliminomethyl)cyclohex-2-en-1-yl]propan-2-one
CID 144010248
1-[2-(6-Ethyl-4-iodo-2,5-dimethylcyclohexa-2,4-dien-1-yl)cyclopropyl]-2-iminoethanone
CID 163437725
(6S,11Z,13E)-1-imino-6,8-dimethyl-4,8,13-tripropylhexadeca-11,13-dien-7-one
CID 163670179
1-(6-Methanimidoyl-4-methylcyclohex-3-en-1-yl)propan-2-one
CID 164013089
(3R,7Z,9Z)-3-methanimidoylundeca-7,9-dien-2-one
CID 164147165
1-imino-5-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]heptane-2,6-dione
CID 177363122

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
The IUPAC name of 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one (CID 91152693) is 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one is [H]/N=C/CC1C=CC(C2CC2C(=O)C(C)CC)=CC1.
What is the InChIKey of 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
The InChIKey is RUFYRCRCPGNZOE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H23NO/c1-3-11(2)16(18)15-10-14(15)13-6-4-12(5-7-13)8-9-17/h4,6-7,9,11-12,14-15,17H,3,5,8,10H2,1-2H3/b17-9+.
What are the key properties of 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one?
1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-iminoethyl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-2-methylbutan-1-one is sourced from PubChem (CID 91152693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).