1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone

C11H13NO — CID 91414705

IUPAC1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
SMILES[H]/N=C/C(=C)CC1=C(C(C)=O)CC=C1
InChIInChI=1S/C11H13NO/c1-8(7-12)6-10-4-3-5-11(10)9(2)13/h3-4,7,12H,1,5-6H2,2H3/b12-7+
InChIKeyNDWFHKXZHPQVKN-KPKJPENVSA-N
MW175.23 g/mol
LogP2.43
Rot. Bonds4

About 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone

1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone (PubChem CID 91414705) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
PubChem CID91414705
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone
SMILES[H]/N=C/C(=C)CC1=C(C(C)=O)CC=C1
InChIInChI=1S/C11H13NO/c1-8(7-12)6-10-4-3-5-11(10)9(2)13/h3-4,7,12H,1,5-6H2,2H3/b12-7+
InChIKeyNDWFHKXZHPQVKN-KPKJPENVSA-N
XLogP2.43
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.43
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

2-Methanimidoylcyclohexa-2,4-dien-1-one
CID 20454087
(4E)-4-ethenyl-6-iminohexa-1,4-dien-3-one
CID 89171237
3-Ethenyl-5-iminopent-3-en-2-one
CID 91370659
(4Z,6Z)-4-methanimidoylocta-4,6-dien-2-one
CID 117810351
(3E,5Z)-7-imino-5-methylhepta-3,5-dien-2-one
CID 118396571
(3E,5Z)-3-methanimidoylhepta-3,5-dien-2-one
CID 118491792
(3E,5Z)-7-imino-3-methylhepta-3,5-dien-2-one
CID 118500797
(E,3E)-3-(2-iminoethylidene)hex-4-en-2-one
CID 121486290
(4Z,6E)-7-chloro-2-methanimidoyl-5-methylnona-1,4,6,8-tetraen-3-one
CID 123243462
10-Imino-7-methyldeca-1,6-dien-5-one
CID 123321527
5-Ethenyl-1-iminohept-5-en-2-one
CID 123378574
10-Imino-6-methyldec-5-en-4-one
CID 123802589

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone?
The IUPAC name of 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone (CID 91414705) is 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone?
The canonical SMILES for 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone is [H]/N=C/C(=C)CC1=C(C(C)=O)CC=C1.
What is the InChIKey of 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone?
The InChIKey is NDWFHKXZHPQVKN-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO/c1-8(7-12)6-10-4-3-5-11(10)9(2)13/h3-4,7,12H,1,5-6H2,2H3/b12-7+.
What are the key properties of 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone?
1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone has a molecular weight of 175.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methanimidoylprop-2-enyl)cyclopenta-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 91414705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).