prop-2-enyl 2,5-dicarbonochloridoylbenzoate

C12H8Cl2O4 — CID 102277883

IUPACprop-2-enyl 2,5-dicarbonochloridoylbenzoate
SMILESC=CCOC(=O)c1cc(C(=O)Cl)ccc1C(=O)Cl
InChIInChI=1S/C12H8Cl2O4/c1-2-5-18-12(17)9-6-7(10(13)15)3-4-8(9)11(14)16/h2-4,6H,1,5H2
InChIKeyKUXIKCFADSHSNI-UHFFFAOYSA-N
MW287.10 g/mol
LogP2.79
Rot. Bonds5

About prop-2-enyl 2,5-dicarbonochloridoylbenzoate

prop-2-enyl 2,5-dicarbonochloridoylbenzoate (PubChem CID 102277883) has the molecular formula C12H8Cl2O4 and a molecular weight of 287.10 g/mol. Its IUPAC name is prop-2-enyl 2,5-dicarbonochloridoylbenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2,5-dicarbonochloridoylbenzoate
PubChem CID102277883
Molecular FormulaC12H8Cl2O4
Molecular Weight287.10 g/mol
Exact Mass285.98
IUPAC Nameprop-2-enyl 2,5-dicarbonochloridoylbenzoate
SMILESC=CCOC(=O)c1cc(C(=O)Cl)ccc1C(=O)Cl
InChIInChI=1S/C12H8Cl2O4/c1-2-5-18-12(17)9-6-7(10(13)15)3-4-8(9)11(14)16/h2-4,6H,1,5H2
InChIKeyKUXIKCFADSHSNI-UHFFFAOYSA-N
XLogP2.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
prop-2-enyl 2-fluoro-4-hydroxybenzoate
CID 14852522
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,5-dicarbonochloridoylbenzoate?
The IUPAC name of prop-2-enyl 2,5-dicarbonochloridoylbenzoate (CID 102277883) is prop-2-enyl 2,5-dicarbonochloridoylbenzoate.
What is the SMILES notation for prop-2-enyl 2,5-dicarbonochloridoylbenzoate?
The canonical SMILES for prop-2-enyl 2,5-dicarbonochloridoylbenzoate is C=CCOC(=O)c1cc(C(=O)Cl)ccc1C(=O)Cl.
What is the InChIKey of prop-2-enyl 2,5-dicarbonochloridoylbenzoate?
The InChIKey is KUXIKCFADSHSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2O4/c1-2-5-18-12(17)9-6-7(10(13)15)3-4-8(9)11(14)16/h2-4,6H,1,5H2.
What are the key properties of prop-2-enyl 2,5-dicarbonochloridoylbenzoate?
prop-2-enyl 2,5-dicarbonochloridoylbenzoate has a molecular weight of 287.10 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,5-dicarbonochloridoylbenzoate is sourced from PubChem (CID 102277883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).