methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate

C18H18N2O5 — CID 1279646

IUPACmethyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate
SMILESCCN(Cc1ccccc1)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-3-19(12-13-7-5-4-6-8-13)17(21)14-9-15(18(22)25-2)11-16(10-14)20(23)24/h4-11H,3,12H2,1-2H3
InChIKeyWCAGUNKWMDQCNI-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.04
Rot. Bonds6

About methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate

methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate (PubChem CID 1279646) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate
PubChem CID1279646
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate
SMILESCCN(Cc1ccccc1)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-3-19(12-13-7-5-4-6-8-13)17(21)14-9-15(18(22)25-2)11-16(10-14)20(23)24/h4-11H,3,12H2,1-2H3
InChIKeyWCAGUNKWMDQCNI-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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 methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate (CID 1279646) is methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate is CCN(Cc1ccccc1)C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is WCAGUNKWMDQCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-19(12-13-7-5-4-6-8-13)17(21)14-9-15(18(22)25-2)11-16(10-14)20(23)24/h4-11H,3,12H2,1-2H3.
What are the key properties of methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl(ethyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 1279646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).