iron;2-methylbenzoic acid

C8H8FeO2 — CID 174483135

IUPACiron;2-methylbenzoic acid
SMILESCc1ccccc1C(=O)O.[Fe]
InChIInChI=1S/C8H8O2.Fe/c1-6-4-2-3-5-7(6)8(9)10;/h2-5H,1H3,(H,9,10);
InChIKeyDOESJBPDAPDFKF-UHFFFAOYSA-N
MW191.99 g/mol
LogP1.69
Rot. Bonds1

About iron;2-methylbenzoic acid

iron;2-methylbenzoic acid (PubChem CID 174483135) has the molecular formula C8H8FeO2 and a molecular weight of 191.99 g/mol. Its IUPAC name is iron;2-methylbenzoic acid.

Molecular Properties

Compound Nameiron;2-methylbenzoic acid
PubChem CID174483135
Molecular FormulaC8H8FeO2
Molecular Weight191.99 g/mol
Exact Mass191.99
IUPAC Nameiron;2-methylbenzoic acid
SMILESCc1ccccc1C(=O)O.[Fe]
InChIInChI=1S/C8H8O2.Fe/c1-6-4-2-3-5-7(6)8(9)10;/h2-5H,1H3,(H,9,10);
InChIKeyDOESJBPDAPDFKF-UHFFFAOYSA-N
XLogP1.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.99
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylbenzoic acid);hydrate
CID 69398343
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
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CID 173248738
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
acetic acid;(2-methylphenyl)-phosphanylmethanone;palladium
CID 88653757
4,6-dimethylpyrimidin-2-amine;2-methylbenzoic acid
CID 139144557
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
phthalic acid;toluene
CID 174855044
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
phthalic acid;hydrobromide
CID 71236392
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of iron;2-methylbenzoic acid?
The IUPAC name of iron;2-methylbenzoic acid (CID 174483135) is iron;2-methylbenzoic acid.
What is the SMILES notation for iron;2-methylbenzoic acid?
The canonical SMILES for iron;2-methylbenzoic acid is Cc1ccccc1C(=O)O.[Fe].
What is the InChIKey of iron;2-methylbenzoic acid?
The InChIKey is DOESJBPDAPDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.Fe/c1-6-4-2-3-5-7(6)8(9)10;/h2-5H,1H3,(H,9,10);.
What are the key properties of iron;2-methylbenzoic acid?
iron;2-methylbenzoic acid has a molecular weight of 191.99 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-methylbenzoic acid is sourced from PubChem (CID 174483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).