ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate

C14H16ClNO4 — CID 22141336

IUPACethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CCl)C1(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16ClNO4/c1-3-20-13(17)12-11(8-15)14(12,2)9-5-4-6-10(7-9)16(18)19/h4-7,11-12H,3,8H2,1-2H3
InChIKeyOKKHRLSLAZHHLD-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate

ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate (PubChem CID 22141336) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate
PubChem CID22141336
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Nameethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(CCl)C1(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16ClNO4/c1-3-20-13(17)12-11(8-15)14(12,2)9-5-4-6-10(7-9)16(18)19/h4-7,11-12H,3,8H2,1-2H3
InChIKeyOKKHRLSLAZHHLD-UHFFFAOYSA-N
XLogP2.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate (CID 22141336) is ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate is CCOC(=O)C1C(CCl)C1(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate?
The InChIKey is OKKHRLSLAZHHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-20-13(17)12-11(8-15)14(12,2)9-5-4-6-10(7-9)16(18)19/h4-7,11-12H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate?
ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate has a molecular weight of 297.74 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-2-methyl-2-(3-nitrophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 22141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).