1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron

C18H15FeNO-6 — CID 175128292

IUPAC1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron
SMILESO=C(C=Cc1ccccn1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H10NO.C5H5.Fe/c15-13(11-5-1-2-6-11)9-8-12-7-3-4-10-14-12;1-2-4-5-3-1;/h1-10H;1-5H;/q-1;-5;
InChIKeyCZECGSFTQWVLBZ-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.10
Rot. Bonds3

About 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron

1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron (PubChem CID 175128292) has the molecular formula C18H15FeNO-6 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron.

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron
PubChem CID175128292
Molecular FormulaC18H15FeNO-6
Molecular Weight317.17 g/mol
Exact Mass317.05
IUPAC Name1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron
SMILESO=C(C=Cc1ccccn1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C13H10NO.C5H5.Fe/c15-13(11-5-1-2-6-11)9-8-12-7-3-4-10-14-12;1-2-4-5-3-1;/h1-10H;1-5H;/q-1;-5;
InChIKeyCZECGSFTQWVLBZ-UHFFFAOYSA-N
XLogP4.10
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E,6E)-1,7-dipyridin-2-ylhepta-1,4,6-trien-3-one
CID 127039581
2-(2-pyridin-2-ylethenyl)pyridine
CID 161029843
(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 6008977
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
(E)-1-(2-aminophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 102588923
CID 11573267
CID 11573267
(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92856000
propan-2-yl (E)-3-pyridin-2-ylprop-2-enoate
CID 11148208
2-[(1E,3E)-3-methyl-4-phenylbuta-1,3-dienyl]pyridine
CID 87146074
tetrakis(benzene-1,2-diol);bis(2-[(E)-2-pyridin-2-ylethenyl]pyridine)
CID 139185658
(2E)-5-pyridin-2-ylpenta-2,4-dienal
CID 87959329

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron?
The IUPAC name of 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron (CID 175128292) is 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron.
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron is O=C(C=Cc1ccccn1)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron?
The InChIKey is CZECGSFTQWVLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10NO.C5H5.Fe/c15-13(11-5-1-2-6-11)9-8-12-7-3-4-10-14-12;1-2-4-5-3-1;/h1-10H;1-5H;/q-1;-5;.
What are the key properties of 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron?
1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron has a molecular weight of 317.17 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-yl-3-pyridin-2-ylprop-2-en-1-one;cyclopentane;iron is sourced from PubChem (CID 175128292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).