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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Related Compounds

disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal
CID 159880024
(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid
CID 143261548
(5R)-5-methylcyclohexene-1-carbaldehyde
CID 54558151
2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 91206159
6-nitro-4H-azepine-2-carbaldehyde
CID 143120966
[(2R)-5-(1,3-benzothiazol-2-yl)-5-oxopent-3-en-2-yl] 3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 91379047
12-[2-(1-bromobutyl)-3-oxocyclohexyl]-5-nitrododecanal
CID 173129094
(1E)-cyclononene-1-carbaldehyde
CID 22647283
5,5-dinitropentanal
CID 173217833
[(1R)-3-nitrocyclohex-3-en-1-yl]methanol
CID 175866155
(5S)-5-methylcyclopentene-1-carbaldehyde
CID 101259456
1-methyl-4-nitrocyclohexane
CID 19756731

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).