methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate

C12H17NO5 — CID 101104223

IUPACmethyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate
SMILESCOC(=O)CCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C12H17NO5/c1-18-11(15)5-3-7-12(13(16)17)6-2-4-10(8-12)9-14/h4,9H,2-3,5-8H2,1H3
InChIKeyDUSZMGBUGCVXID-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.65
Rot. Bonds6

About methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate

methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate (PubChem CID 101104223) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate
PubChem CID101104223
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate
SMILESCOC(=O)CCCC1([N+](=O)[O-])CCC=C(C=O)C1
InChIInChI=1S/C12H17NO5/c1-18-11(15)5-3-7-12(13(16)17)6-2-4-10(8-12)9-14/h4,9H,2-3,5-8H2,1H3
InChIKeyDUSZMGBUGCVXID-UHFFFAOYSA-N
XLogP1.65
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)pentanoate
CID 11380186
Methyl 4-[(3-formyl-1-nitrocyclohex-3-en-1-yl)methyl]-5,5-dimethylhexanoate
CID 11738875
Methyl 5-(3-formyl-1-nitrocyclohex-3-en-1-yl)-4-methylpentanoate
CID 101104225
Methyl 6-(3-formyl-1-nitrocyclohex-3-en-1-yl)hexanoate
CID 101104226
Methyl 9-(3-formyl-1-nitrocyclohex-3-en-1-yl)nonanoate
CID 101104227
Methyl 10-(3-formyl-1-nitrocyclohex-3-en-1-yl)decanoate
CID 101104228
Methyl 14-(3-formyl-1-nitrocyclohex-3-en-1-yl)tetradecanoate
CID 101104229

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate?
The IUPAC name of methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate (CID 101104223) is methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate.
What is the SMILES notation for methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate?
The canonical SMILES for methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate is COC(=O)CCCC1([N+](=O)[O-])CCC=C(C=O)C1.
What is the InChIKey of methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate?
The InChIKey is DUSZMGBUGCVXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-18-11(15)5-3-7-12(13(16)17)6-2-4-10(8-12)9-14/h4,9H,2-3,5-8H2,1H3.
What are the key properties of methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate?
methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate has a molecular weight of 255.27 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-formyl-1-nitrocyclohex-3-en-1-yl)butanoate is sourced from PubChem (CID 101104223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).