3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal

C12H19NO3 — CID 11064111

IUPAC3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal
SMILESCC1=CCC([N+](=O)[O-])(C(C)(C)CC=O)CC1
InChIInChI=1S/C12H19NO3/c1-10-4-6-12(7-5-10,13(15)16)11(2,3)8-9-14/h4,9H,5-8H2,1-3H3
InChIKeyWZDHSYRDGCPWCM-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.75
Rot. Bonds4

About 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal

3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal (PubChem CID 11064111) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal.

Molecular Properties

Compound Name3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal
PubChem CID11064111
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal
SMILESCC1=CCC([N+](=O)[O-])(C(C)(C)CC=O)CC1
InChIInChI=1S/C12H19NO3/c1-10-4-6-12(7-5-10,13(15)16)11(2,3)8-9-14/h4,9H,5-8H2,1-3H3
InChIKeyWZDHSYRDGCPWCM-UHFFFAOYSA-N
XLogP2.75
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal?
The IUPAC name of 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal (CID 11064111) is 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal.
What is the SMILES notation for 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal?
The canonical SMILES for 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal is CC1=CCC([N+](=O)[O-])(C(C)(C)CC=O)CC1.
What is the InChIKey of 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal?
The InChIKey is WZDHSYRDGCPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10-4-6-12(7-5-10,13(15)16)11(2,3)8-9-14/h4,9H,5-8H2,1-3H3.
What are the key properties of 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal?
3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal has a molecular weight of 225.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methyl-1-nitrocyclohex-3-en-1-yl)butanal is sourced from PubChem (CID 11064111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).