methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate

C13H14ClNO3 — CID 85393847

IUPACmethyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2)CC1CCl
InChIInChI=1S/C13H14ClNO3/c1-18-12(17)13(7-10(13)8-14)15-11(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16)
InChIKeyDINIUWXSHWQFGX-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.59
Rot. Bonds4

About methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate

methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate (PubChem CID 85393847) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate
PubChem CID85393847
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccccc2)CC1CCl
InChIInChI=1S/C13H14ClNO3/c1-18-12(17)13(7-10(13)8-14)15-11(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16)
InChIKeyDINIUWXSHWQFGX-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate (CID 85393847) is methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)c2ccccc2)CC1CCl.
What is the InChIKey of methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate?
The InChIKey is DINIUWXSHWQFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-12(17)13(7-10(13)8-14)15-11(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16).
What are the key properties of methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate?
methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzamido-2-(chloromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 85393847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).