ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate

C18H18N2O5 — CID 18190788

IUPACethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(CC)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-3-19(15-8-6-5-7-9-15)17(21)13-10-14(18(22)25-4-2)12-16(11-13)20(23)24/h5-12H,3-4H2,1-2H3
InChIKeyMYPMFVBRMQBCSL-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.44
Rot. Bonds6

About ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 18190788) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
PubChem CID18190788
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(CC)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-3-19(15-8-6-5-7-9-15)17(21)13-10-14(18(22)25-4-2)12-16(11-13)20(23)24/h5-12H,3-4H2,1-2H3
InChIKeyMYPMFVBRMQBCSL-UHFFFAOYSA-N
XLogP3.44
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.44
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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Related Compounds

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ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate (CID 18190788) is ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(CC)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is MYPMFVBRMQBCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-19(15-8-6-5-7-9-15)17(21)13-10-14(18(22)25-4-2)12-16(11-13)20(23)24/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 18190788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).