methyl 8-chloro-8-nitrooctanoate

C9H16ClNO4 — CID 134975692

IUPACmethyl 8-chloro-8-nitrooctanoate
SMILESCOC(=O)CCCCCCC(Cl)[N+](=O)[O-]
InChIInChI=1S/C9H16ClNO4/c1-15-9(12)7-5-3-2-4-6-8(10)11(13)14/h8H,2-7H2,1H3
InChIKeyFQSPFCIHWCCMHY-UHFFFAOYSA-N
MW237.68 g/mol
LogP2.34
Rot. Bonds8

About methyl 8-chloro-8-nitrooctanoate

methyl 8-chloro-8-nitrooctanoate (PubChem CID 134975692) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is methyl 8-chloro-8-nitrooctanoate.

Molecular Properties

Compound Namemethyl 8-chloro-8-nitrooctanoate
PubChem CID134975692
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Namemethyl 8-chloro-8-nitrooctanoate
SMILESCOC(=O)CCCCCCC(Cl)[N+](=O)[O-]
InChIInChI=1S/C9H16ClNO4/c1-15-9(12)7-5-3-2-4-6-8(10)11(13)14/h8H,2-7H2,1H3
InChIKeyFQSPFCIHWCCMHY-UHFFFAOYSA-N
XLogP2.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

dimethyl 2-nitrohexadecanedioate
CID 146193029
methyl 6-chloroheptanoate
CID 11423919
methyl 9-chloroundecanoate
CID 12772138
dimethyl 6,7,9,10-tetrachlorooctadecanedioate
CID 91752995
dimethyl tricosanedioate
CID 12632762
dimethyl dotriacontanedioate
CID 14325565
methyl 8-nitrooctanoate
CID 13411627
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 11-chlorohexadecanoate
CID 13234969
methyl 11-chloropentadecanoate
CID 86008210
methyl 12-chloroicosanoate
CID 100938376

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-8-nitrooctanoate?
The IUPAC name of methyl 8-chloro-8-nitrooctanoate (CID 134975692) is methyl 8-chloro-8-nitrooctanoate.
What is the SMILES notation for methyl 8-chloro-8-nitrooctanoate?
The canonical SMILES for methyl 8-chloro-8-nitrooctanoate is COC(=O)CCCCCCC(Cl)[N+](=O)[O-].
What is the InChIKey of methyl 8-chloro-8-nitrooctanoate?
The InChIKey is FQSPFCIHWCCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4/c1-15-9(12)7-5-3-2-4-6-8(10)11(13)14/h8H,2-7H2,1H3.
What are the key properties of methyl 8-chloro-8-nitrooctanoate?
methyl 8-chloro-8-nitrooctanoate has a molecular weight of 237.68 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-8-nitrooctanoate is sourced from PubChem (CID 134975692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).