dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate

C14H13ClO4 — CID 45379570

IUPACdimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C14H13ClO4/c1-18-12(16)14(13(17)19-2)8-10(14)6-9-4-3-5-11(15)7-9/h3-7H,8H2,1-2H3/b10-6-
InChIKeyAWTLBXFJGUWSSW-POHAHGRESA-N
MW280.71 g/mol
LogP2.46
Rot. Bonds3

About dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate

dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate (PubChem CID 45379570) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate
PubChem CID45379570
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Namedimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C/C1=C/c1cccc(Cl)c1
InChIInChI=1S/C14H13ClO4/c1-18-12(16)14(13(17)19-2)8-10(14)6-9-4-3-5-11(15)7-9/h3-7H,8H2,1-2H3/b10-6-
InChIKeyAWTLBXFJGUWSSW-POHAHGRESA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(3-chlorophenyl)methylideneamino]carbamate
CID 909415
methyl 2-amino-6-chloro-3-oxo-1H-indene-2-carboxylate;hydrochloride
CID 19710615
methyl 6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66873701
methyl (6E)-6-[(3-chlorophenyl)methylidene]-4,5-dihydro-1H-cyclopenta[b]pyrrole-2-carboxylate
CID 66873700
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
methyl (Z)-3-(3-chlorophenyl)-2-(iodomethyl)prop-2-enoate
CID 141213977
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
methyl 2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 28748587
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
methyl 3-[(3-chlorobenzoyl)amino]-1,3-dimethylcyclobutane-1-carboxylate
CID 146204018
methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66437174
1-chloro-3-(cyclopentylidenemethyl)benzene
CID 121281215

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate (CID 45379570) is dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C/C1=C/c1cccc(Cl)c1.
What is the InChIKey of dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate?
The InChIKey is AWTLBXFJGUWSSW-POHAHGRESA-N. The full InChI is InChI=1S/C14H13ClO4/c1-18-12(16)14(13(17)19-2)8-10(14)6-9-4-3-5-11(15)7-9/h3-7H,8H2,1-2H3/b10-6-.
What are the key properties of dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate?
dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 45379570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).