methyl 4-nitroheptanoate

C8H15NO4 — CID 11957850

IUPACmethyl 4-nitroheptanoate
SMILESCCCC(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-7(9(11)12)5-6-8(10)13-2/h7H,3-6H2,1-2H3
InChIKeyJYKVWEAIMPKWPZ-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.38
Rot. Bonds6

About methyl 4-nitroheptanoate

methyl 4-nitroheptanoate (PubChem CID 11957850) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 4-nitroheptanoate.

Molecular Properties

Compound Namemethyl 4-nitroheptanoate
PubChem CID11957850
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namemethyl 4-nitroheptanoate
SMILESCCCC(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-7(9(11)12)5-6-8(10)13-2/h7H,3-6H2,1-2H3
InChIKeyJYKVWEAIMPKWPZ-UHFFFAOYSA-N
XLogP1.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-6-nitrooctanoate
CID 12028012
methyl 4-hydroxy-5-nitropentanoate
CID 75032951
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl 4-(dimethylamino)heptanoate
CID 116910261
methyl 4,5-dibutylnonanoate
CID 166001971
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-pentylnonanoate
CID 177137762
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
methyl 8-chloro-8-nitrooctanoate
CID 134975692
2,3-dihydroxybutanedioic acid;methyl butanoate
CID 174661800

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitroheptanoate?
The IUPAC name of methyl 4-nitroheptanoate (CID 11957850) is methyl 4-nitroheptanoate.
What is the SMILES notation for methyl 4-nitroheptanoate?
The canonical SMILES for methyl 4-nitroheptanoate is CCCC(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 4-nitroheptanoate?
The InChIKey is JYKVWEAIMPKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-4-7(9(11)12)5-6-8(10)13-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 4-nitroheptanoate?
methyl 4-nitroheptanoate has a molecular weight of 189.21 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitroheptanoate is sourced from PubChem (CID 11957850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).