methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial

C15H24N2O7 — CID 160729962

IUPACmethane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial
SMILESC.O=CC1=CCCC([N+](=O)[O-])C1.O=CCCC(CCC=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4.C7H9NO3.CH4/c9-5-1-3-7(8(11)12)4-2-6-10;9-5-6-2-1-3-7(4-6)8(10)11;/h5-7H,1-4H2;2,5,7H,1,3-4H2;1H4
InChIKeyRUEYONXXRSQWRM-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.17
Rot. Bonds9

About methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial

methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial (PubChem CID 160729962) has the molecular formula C15H24N2O7 and a molecular weight of 344.36 g/mol. Its IUPAC name is methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial.

Molecular Properties

Compound Namemethane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial
PubChem CID160729962
Molecular FormulaC15H24N2O7
Molecular Weight344.36 g/mol
Exact Mass344.16
IUPAC Namemethane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial
SMILESC.O=CC1=CCCC([N+](=O)[O-])C1.O=CCCC(CCC=O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4.C7H9NO3.CH4/c9-5-1-3-7(8(11)12)4-2-6-10;9-5-6-2-1-3-7(4-6)8(10)11;/h5-7H,1-4H2;2,5,7H,1,3-4H2;1H4
InChIKeyRUEYONXXRSQWRM-UHFFFAOYSA-N
XLogP2.17
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial?
The IUPAC name of methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial (CID 160729962) is methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial.
What is the SMILES notation for methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial?
The canonical SMILES for methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial is C.O=CC1=CCCC([N+](=O)[O-])C1.O=CCCC(CCC=O)[N+](=O)[O-].
What is the InChIKey of methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial?
The InChIKey is RUEYONXXRSQWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4.C7H9NO3.CH4/c9-5-1-3-7(8(11)12)4-2-6-10;9-5-6-2-1-3-7(4-6)8(10)11;/h5-7H,1-4H2;2,5,7H,1,3-4H2;1H4.
What are the key properties of methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial?
methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial has a molecular weight of 344.36 g/mol, XLogP of 2.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-nitrocyclohexene-1-carbaldehyde;4-nitroheptanedial is sourced from PubChem (CID 160729962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).