2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron

C19H14FeO2-6 — CID 175148250

IUPAC2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron
SMILESO=C(O)c1ccccc1C#C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C14H9O2.C5H5.Fe/c15-14(16)13-8-4-3-7-12(13)10-9-11-5-1-2-6-11;1-2-4-5-3-1;/h1-8H,(H,15,16);1-5H;/q-1;-5;
InChIKeyNCLGZJZLRHPSOJ-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.91
Rot. Bonds1

About 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron

2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron (PubChem CID 175148250) has the molecular formula C19H14FeO2-6 and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron.

Molecular Properties

Compound Name2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron
PubChem CID175148250
Molecular FormulaC19H14FeO2-6
Molecular Weight330.16 g/mol
Exact Mass330.04
IUPAC Name2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron
SMILESO=C(O)c1ccccc1C#C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C14H9O2.C5H5.Fe/c15-14(16)13-8-4-3-7-12(13)10-9-11-5-1-2-6-11;1-2-4-5-3-1;/h1-8H,(H,15,16);1-5H;/q-1;-5;
InChIKeyNCLGZJZLRHPSOJ-UHFFFAOYSA-N
XLogP3.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
S-[4-(2-cyclopenta-2,4-dien-1-ylethynyl)phenyl] ethanethioate;cyclopentane;iron
CID 87643577
2-pent-1-ynylbenzoic acid
CID 10419975
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
bis(cyclopenta-1,3-diene);cyclopentane;iron;1,3,5-tris(2-cyclopenta-2,4-dien-1-ylethynyl)benzene
CID 173033136
2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
CID 71419234
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron?
The IUPAC name of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron (CID 175148250) is 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron.
What is the SMILES notation for 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron?
The canonical SMILES for 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron is O=C(O)c1ccccc1C#C[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron?
The InChIKey is NCLGZJZLRHPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9O2.C5H5.Fe/c15-14(16)13-8-4-3-7-12(13)10-9-11-5-1-2-6-11;1-2-4-5-3-1;/h1-8H,(H,15,16);1-5H;/q-1;-5;.
What are the key properties of 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron?
2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron has a molecular weight of 330.16 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopenta-2,4-dien-1-ylethynyl)benzoic acid;cyclopentane;iron is sourced from PubChem (CID 175148250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).