methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate

C14H18N2O5 — CID 874346

IUPACmethyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-9(2)4-5-15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17)
InChIKeyHHIGOCXMKUNLQG-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.16
Rot. Bonds6

About methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate

methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate (PubChem CID 874346) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate
PubChem CID874346
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5/c1-9(2)4-5-15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17)
InChIKeyHHIGOCXMKUNLQG-UHFFFAOYSA-N
XLogP2.16
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.16
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-(3-methylbutylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate (CID 874346) is methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate?
The InChIKey is HHIGOCXMKUNLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)4-5-15-13(17)10-6-11(14(18)21-3)8-12(7-10)16(19)20/h6-9H,4-5H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate?
methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbutylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 874346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).