methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate

C17H16N2O5 — CID 690590

IUPACmethyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCc1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-3-11-4-6-14(7-5-11)18-16(20)12-8-13(17(21)24-2)10-15(9-12)19(22)23/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyQFIPOAMTXAOOOI-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate

methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 690590) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID690590
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCc1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H16N2O5/c1-3-11-4-6-14(7-5-11)18-16(20)12-8-13(17(21)24-2)10-15(9-12)19(22)23/h4-10H,3H2,1-2H3,(H,18,20)
InChIKeyQFIPOAMTXAOOOI-UHFFFAOYSA-N
XLogP3.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate (CID 690590) is methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate is CCc1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is QFIPOAMTXAOOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-3-11-4-6-14(7-5-11)18-16(20)12-8-13(17(21)24-2)10-15(9-12)19(22)23/h4-10H,3H2,1-2H3,(H,18,20).
What are the key properties of methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 690590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).