methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate

C15H20N2O5 — CID 31097835

IUPACmethyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-11-7-6-8-12(14(11)17(20)21)15(19)16-10-5-3-4-9-13(18)22-2/h6-8H,3-5,9-10H2,1-2H3,(H,16,19)
InChIKeyXTKSLAANTPEYFV-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.37
Rot. Bonds8

About methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate

methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate (PubChem CID 31097835) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
PubChem CID31097835
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-11-7-6-8-12(14(11)17(20)21)15(19)16-10-5-3-4-9-13(18)22-2/h6-8H,3-5,9-10H2,1-2H3,(H,16,19)
InChIKeyXTKSLAANTPEYFV-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
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-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide
CID 107322295
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
methyl 6-[(2-methylpyridine-3-carbonyl)amino]hexanoate
CID 78951048
N-[2-(2-fluorophenoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 18113554

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate (CID 31097835) is methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate?
The InChIKey is XTKSLAANTPEYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-11-7-6-8-12(14(11)17(20)21)15(19)16-10-5-3-4-9-13(18)22-2/h6-8H,3-5,9-10H2,1-2H3,(H,16,19).
What are the key properties of methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate?
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate has a molecular weight of 308.33 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 31097835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).