methyl 2,5-dicarbonochloridoylbenzoate

C10H6Cl2O4 — CID 54490915

IUPACmethyl 2,5-dicarbonochloridoylbenzoate
SMILESCOC(=O)c1cc(C(=O)Cl)ccc1C(=O)Cl
InChIInChI=1S/C10H6Cl2O4/c1-16-10(15)7-4-5(8(11)13)2-3-6(7)9(12)14/h2-4H,1H3
InChIKeyXVQRPCYWTNNALY-UHFFFAOYSA-N
MW261.06 g/mol
LogP2.23
Rot. Bonds3

About methyl 2,5-dicarbonochloridoylbenzoate

methyl 2,5-dicarbonochloridoylbenzoate (PubChem CID 54490915) has the molecular formula C10H6Cl2O4 and a molecular weight of 261.06 g/mol. Its IUPAC name is methyl 2,5-dicarbonochloridoylbenzoate.

Molecular Properties

Compound Namemethyl 2,5-dicarbonochloridoylbenzoate
PubChem CID54490915
Molecular FormulaC10H6Cl2O4
Molecular Weight261.06 g/mol
Exact Mass259.96
IUPAC Namemethyl 2,5-dicarbonochloridoylbenzoate
SMILESCOC(=O)c1cc(C(=O)Cl)ccc1C(=O)Cl
InChIInChI=1S/C10H6Cl2O4/c1-16-10(15)7-4-5(8(11)13)2-3-6(7)9(12)14/h2-4H,1H3
InChIKeyXVQRPCYWTNNALY-UHFFFAOYSA-N
XLogP2.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
prop-2-enyl 2,5-dicarbonochloridoylbenzoate
CID 102277883
4-carbonochloridoylphthalic acid
CID 15105982
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
2-ethylbenzene-1,4-dicarbonyl chloride
CID 19915511
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
ethane;4-methoxycarbonylphthalic acid
CID 143938031
2-propan-2-ylbenzene-1,4-dicarbonyl chloride
CID 139767671
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 4-(C-chloro-N-hydroxycarbonimidoyl)-2-fluorobenzoate
CID 87481862
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dicarbonochloridoylbenzoate?
The IUPAC name of methyl 2,5-dicarbonochloridoylbenzoate (CID 54490915) is methyl 2,5-dicarbonochloridoylbenzoate.
What is the SMILES notation for methyl 2,5-dicarbonochloridoylbenzoate?
The canonical SMILES for methyl 2,5-dicarbonochloridoylbenzoate is COC(=O)c1cc(C(=O)Cl)ccc1C(=O)Cl.
What is the InChIKey of methyl 2,5-dicarbonochloridoylbenzoate?
The InChIKey is XVQRPCYWTNNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O4/c1-16-10(15)7-4-5(8(11)13)2-3-6(7)9(12)14/h2-4H,1H3.
What are the key properties of methyl 2,5-dicarbonochloridoylbenzoate?
methyl 2,5-dicarbonochloridoylbenzoate has a molecular weight of 261.06 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dicarbonochloridoylbenzoate is sourced from PubChem (CID 54490915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).