methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate

C13H16N2O5 — CID 141093275

IUPACmethyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C(N)=O)c([N+](=O)[O-])c1CC(C)C
InChIInChI=1S/C13H16N2O5/c1-7(2)6-10-8(13(17)20-3)4-5-9(12(14)16)11(10)15(18)19/h4-5,7H,6H2,1-3H3,(H2,14,16)
InChIKeyMRLLUXNIGWGUJC-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.68
Rot. Bonds5

About methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate

methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate (PubChem CID 141093275) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate
PubChem CID141093275
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(C(N)=O)c([N+](=O)[O-])c1CC(C)C
InChIInChI=1S/C13H16N2O5/c1-7(2)6-10-8(13(17)20-3)4-5-9(12(14)16)11(10)15(18)19/h4-5,7H,6H2,1-3H3,(H2,14,16)
InChIKeyMRLLUXNIGWGUJC-UHFFFAOYSA-N
XLogP1.68
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.68
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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Related Compounds

methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
methyl 4-amino-2-hydroxy-3-nitrobenzoate
CID 23046698
methyl 2-(bromomethyl)-3-methoxy-4-nitrobenzoate
CID 86687927
methyl 3,4-difluoro-2-nitrobenzoate
CID 134648338
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide
CID 90083348
4-methyl-2-nitro-3-(3-phenylmethoxybutyl)benzamide
CID 57373842
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate?
The IUPAC name of methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate (CID 141093275) is methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate is COC(=O)c1ccc(C(N)=O)c([N+](=O)[O-])c1CC(C)C.
What is the InChIKey of methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate?
The InChIKey is MRLLUXNIGWGUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7(2)6-10-8(13(17)20-3)4-5-9(12(14)16)11(10)15(18)19/h4-5,7H,6H2,1-3H3,(H2,14,16).
What are the key properties of methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate?
methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamoyl-2-(2-methylpropyl)-3-nitrobenzoate is sourced from PubChem (CID 141093275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).