4-formyl-2-methoxycarbonylbenzoate

C10H7O5- — CID 170985787

IUPAC4-formyl-2-methoxycarbonylbenzoate
SMILESCOC(=O)c1cc(C=O)ccc1C(=O)[O-]
InChIInChI=1S/C10H8O5/c1-15-10(14)8-4-6(5-11)2-3-7(8)9(12)13/h2-5H,1H3,(H,12,13)/p-1
InChIKeyVIBPTWPZPSUAFZ-UHFFFAOYSA-M
MW207.16 g/mol
LogP-0.35
Rot. Bonds3

About 4-formyl-2-methoxycarbonylbenzoate

4-formyl-2-methoxycarbonylbenzoate (PubChem CID 170985787) has the molecular formula C10H7O5- and a molecular weight of 207.16 g/mol. Its IUPAC name is 4-formyl-2-methoxycarbonylbenzoate.

Molecular Properties

Compound Name4-formyl-2-methoxycarbonylbenzoate
PubChem CID170985787
Molecular FormulaC10H7O5-
Molecular Weight207.16 g/mol
Exact Mass207.03
IUPAC Name4-formyl-2-methoxycarbonylbenzoate
SMILESCOC(=O)c1cc(C=O)ccc1C(=O)[O-]
InChIInChI=1S/C10H8O5/c1-15-10(14)8-4-6(5-11)2-3-7(8)9(12)13/h2-5H,1H3,(H,12,13)/p-1
InChIKeyVIBPTWPZPSUAFZ-UHFFFAOYSA-M
XLogP-0.35
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
CID 90154930
methyl 2-azido-5-formylbenzoate
CID 118695193
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
methyl 4-formyl-2-pent-1-ynylbenzoate
CID 57443310
methyl 2-[ethyl(propyl)amino]-5-formylbenzoate
CID 145007986
ethane;methyl 4-formylbenzoate
CID 91069506
sodium 5-formyl-2-hydroxy-3-methoxybenzoate
CID 23721913
methyl 3-bromo-2-chloro-5-formylbenzoate
CID 171024239
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-methoxycarbonylbenzoate?
The IUPAC name of 4-formyl-2-methoxycarbonylbenzoate (CID 170985787) is 4-formyl-2-methoxycarbonylbenzoate.
What is the SMILES notation for 4-formyl-2-methoxycarbonylbenzoate?
The canonical SMILES for 4-formyl-2-methoxycarbonylbenzoate is COC(=O)c1cc(C=O)ccc1C(=O)[O-].
What is the InChIKey of 4-formyl-2-methoxycarbonylbenzoate?
The InChIKey is VIBPTWPZPSUAFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O5/c1-15-10(14)8-4-6(5-11)2-3-7(8)9(12)13/h2-5H,1H3,(H,12,13)/p-1.
What are the key properties of 4-formyl-2-methoxycarbonylbenzoate?
4-formyl-2-methoxycarbonylbenzoate has a molecular weight of 207.16 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2-methoxycarbonylbenzoate is sourced from PubChem (CID 170985787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).