methyl 2-(nitromethyl)nonanoate

C11H21NO4 — CID 12032445

IUPACmethyl 2-(nitromethyl)nonanoate
SMILESCCCCCCCC(C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-7-8-10(9-12(14)15)11(13)16-2/h10H,3-9H2,1-2H3
InChIKeyJETQJAPXUQZGDF-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.41
Rot. Bonds9

About methyl 2-(nitromethyl)nonanoate

methyl 2-(nitromethyl)nonanoate (PubChem CID 12032445) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is methyl 2-(nitromethyl)nonanoate.

Molecular Properties

Compound Namemethyl 2-(nitromethyl)nonanoate
PubChem CID12032445
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namemethyl 2-(nitromethyl)nonanoate
SMILESCCCCCCCC(C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C11H21NO4/c1-3-4-5-6-7-8-10(9-12(14)15)11(13)16-2/h10H,3-9H2,1-2H3
InChIKeyJETQJAPXUQZGDF-UHFFFAOYSA-N
XLogP2.41
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-undecyltridecanoate
CID 176610383
methyl 2-propyltetradecanoate
CID 174361538
2-methoxycarbonyl-3-(nitromethyl)octanoic acid
CID 87800115
ethyl 2-methylidene-3-(nitromethyl)octanoate
CID 89313655
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
1-nitrotetradecan-2-ol
CID 21398670
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601

Frequently Asked Questions

What is the IUPAC name of methyl 2-(nitromethyl)nonanoate?
The IUPAC name of methyl 2-(nitromethyl)nonanoate (CID 12032445) is methyl 2-(nitromethyl)nonanoate.
What is the SMILES notation for methyl 2-(nitromethyl)nonanoate?
The canonical SMILES for methyl 2-(nitromethyl)nonanoate is CCCCCCCC(C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-(nitromethyl)nonanoate?
The InChIKey is JETQJAPXUQZGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-4-5-6-7-8-10(9-12(14)15)11(13)16-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-(nitromethyl)nonanoate?
methyl 2-(nitromethyl)nonanoate has a molecular weight of 231.29 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(nitromethyl)nonanoate is sourced from PubChem (CID 12032445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).