methyl 3-(methoxycarbamoyl)-5-nitrobenzoate

C10H10N2O6 — CID 33100164

IUPACmethyl 3-(methoxycarbamoyl)-5-nitrobenzoate
SMILESCONC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O6/c1-17-10(14)7-3-6(9(13)11-18-2)4-8(5-7)12(15)16/h3-5H,1-2H3,(H,11,13)
InChIKeyQGQRBQJYRSLRFB-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.67
Rot. Bonds4

About methyl 3-(methoxycarbamoyl)-5-nitrobenzoate

methyl 3-(methoxycarbamoyl)-5-nitrobenzoate (PubChem CID 33100164) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl 3-(methoxycarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(methoxycarbamoyl)-5-nitrobenzoate
PubChem CID33100164
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Namemethyl 3-(methoxycarbamoyl)-5-nitrobenzoate
SMILESCONC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O6/c1-17-10(14)7-3-6(9(13)11-18-2)4-8(5-7)12(15)16/h3-5H,1-2H3,(H,11,13)
InChIKeyQGQRBQJYRSLRFB-UHFFFAOYSA-N
XLogP0.67
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
CID 57465046
CID 57465046
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-5-nitrobenzoate
CID 171865014
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxycarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(methoxycarbamoyl)-5-nitrobenzoate (CID 33100164) is methyl 3-(methoxycarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(methoxycarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(methoxycarbamoyl)-5-nitrobenzoate is CONC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(methoxycarbamoyl)-5-nitrobenzoate?
The InChIKey is QGQRBQJYRSLRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-17-10(14)7-3-6(9(13)11-18-2)4-8(5-7)12(15)16/h3-5H,1-2H3,(H,11,13).
What are the key properties of methyl 3-(methoxycarbamoyl)-5-nitrobenzoate?
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate has a molecular weight of 254.20 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxycarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 33100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).