ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate

C19H16N2O4 — CID 102301108

IUPACethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O4/c1-2-25-18(22)19(12-20)16(13-6-4-3-5-7-13)17(19)14-8-10-15(11-9-14)21(23)24/h3-11,16-17H,2H2,1H3
InChIKeyMOFLTIUKKKSKMX-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.55
Rot. Bonds5

About ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate

ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate (PubChem CID 102301108) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
PubChem CID102301108
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Nameethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N2O4/c1-2-25-18(22)19(12-20)16(13-6-4-3-5-7-13)17(19)14-8-10-15(11-9-14)21(23)24/h3-11,16-17H,2H2,1H3
InChIKeyMOFLTIUKKKSKMX-UHFFFAOYSA-N
XLogP3.55
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate (CID 102301108) is ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate is CCOC(=O)C1(C#N)C(c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
The InChIKey is MOFLTIUKKKSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-25-18(22)19(12-20)16(13-6-4-3-5-7-13)17(19)14-8-10-15(11-9-14)21(23)24/h3-11,16-17H,2H2,1H3.
What are the key properties of ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate?
ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 102301108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).