methyl 3-(hexylcarbamoyl)-5-nitrobenzoate

C15H20N2O5 — CID 3522987

IUPACmethyl 3-(hexylcarbamoyl)-5-nitrobenzoate
SMILESCCCCCCNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-3-4-5-6-7-16-14(18)11-8-12(15(19)22-2)10-13(9-11)17(20)21/h8-10H,3-7H2,1-2H3,(H,16,18)
InChIKeyDBRXTKCPKUBZPU-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.69
Rot. Bonds8

About methyl 3-(hexylcarbamoyl)-5-nitrobenzoate

methyl 3-(hexylcarbamoyl)-5-nitrobenzoate (PubChem CID 3522987) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 3-(hexylcarbamoyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(hexylcarbamoyl)-5-nitrobenzoate
PubChem CID3522987
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 3-(hexylcarbamoyl)-5-nitrobenzoate
SMILESCCCCCCNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5/c1-3-4-5-6-7-16-14(18)11-8-12(15(19)22-2)10-13(9-11)17(20)21/h8-10H,3-7H2,1-2H3,(H,16,18)
InChIKeyDBRXTKCPKUBZPU-UHFFFAOYSA-N
XLogP2.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
methyl 3-[2-(4-chlorophenyl)sulfanylethylcarbamoyl]-5-nitrobenzoate
CID 9258815

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hexylcarbamoyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(hexylcarbamoyl)-5-nitrobenzoate (CID 3522987) is methyl 3-(hexylcarbamoyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(hexylcarbamoyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(hexylcarbamoyl)-5-nitrobenzoate is CCCCCCNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(hexylcarbamoyl)-5-nitrobenzoate?
The InChIKey is DBRXTKCPKUBZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-4-5-6-7-16-14(18)11-8-12(15(19)22-2)10-13(9-11)17(20)21/h8-10H,3-7H2,1-2H3,(H,16,18).
What are the key properties of methyl 3-(hexylcarbamoyl)-5-nitrobenzoate?
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hexylcarbamoyl)-5-nitrobenzoate is sourced from PubChem (CID 3522987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).