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

C15H20N2O5 — CID 31541051

IUPACmethyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H20N2O5/c1-11-12(7-6-8-13(11)17(20)21)15(19)16-10-5-3-4-9-14(18)22-2/h6-8H,3-5,9-10H2,1-2H3,(H,16,19)
InChIKeyDHFXCYGZEBYPFX-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.37
Rot. Bonds8

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

methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate (PubChem CID 31541051) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
PubChem CID31541051
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H20N2O5/c1-11-12(7-6-8-13(11)17(20)21)15(19)16-10-5-3-4-9-14(18)22-2/h6-8H,3-5,9-10H2,1-2H3,(H,16,19)
InChIKeyDHFXCYGZEBYPFX-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

methyl 6-[(2-nitrobenzoyl)amino]hexanoate
CID 31839179
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
methyl 6-[(2-methylpyridine-3-carbonyl)amino]hexanoate
CID 78951048

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate (CID 31541051) is methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate?
The InChIKey is DHFXCYGZEBYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-11-12(7-6-8-13(11)17(20)21)15(19)16-10-5-3-4-9-14(18)22-2/h6-8H,3-5,9-10H2,1-2H3,(H,16,19).
What are the key properties of methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate?
methyl 6-[(2-methyl-3-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-[(2-methyl-3-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 31541051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).