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

C14H18N2O5 — CID 31839179

IUPACmethyl 6-[(2-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-13(17)9-3-2-6-10-15-14(18)11-7-4-5-8-12(11)16(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,15,18)
InChIKeyQOTSVKYJZUNFMJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.06
Rot. Bonds8

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

methyl 6-[(2-nitrobenzoyl)amino]hexanoate (PubChem CID 31839179) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 6-[(2-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-nitrobenzoyl)amino]hexanoate
PubChem CID31839179
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 6-[(2-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-21-13(17)9-3-2-6-10-15-14(18)11-7-4-5-8-12(11)16(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,15,18)
InChIKeyQOTSVKYJZUNFMJ-UHFFFAOYSA-N
XLogP2.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.06
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-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-nitrobenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2-nitrobenzoyl)amino]hexanoate (CID 31839179) is methyl 6-[(2-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2-nitrobenzoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[(2-nitrobenzoyl)amino]hexanoate?
The InChIKey is QOTSVKYJZUNFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-13(17)9-3-2-6-10-15-14(18)11-7-4-5-8-12(11)16(19)20/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,15,18).
What are the key properties of methyl 6-[(2-nitrobenzoyl)amino]hexanoate?
methyl 6-[(2-nitrobenzoyl)amino]hexanoate has a molecular weight of 294.31 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 31839179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).