2-(2-nitrocyclohexyl)butanal

C10H17NO3 — CID 75048331

IUPAC2-(2-nitrocyclohexyl)butanal
SMILESCCC(C=O)C1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-8(7-12)9-5-3-4-6-10(9)11(13)14/h7-10H,2-6H2,1H3
InChIKeyNMYIYFOQUWZBNL-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.05
Rot. Bonds4

About 2-(2-nitrocyclohexyl)butanal

2-(2-nitrocyclohexyl)butanal (PubChem CID 75048331) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(2-nitrocyclohexyl)butanal.

Molecular Properties

Compound Name2-(2-nitrocyclohexyl)butanal
PubChem CID75048331
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(2-nitrocyclohexyl)butanal
SMILESCCC(C=O)C1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-8(7-12)9-5-3-4-6-10(9)11(13)14/h7-10H,2-6H2,1H3
InChIKeyNMYIYFOQUWZBNL-UHFFFAOYSA-N
XLogP2.05
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2-nitrocyclohexyl)butanal?
The IUPAC name of 2-(2-nitrocyclohexyl)butanal (CID 75048331) is 2-(2-nitrocyclohexyl)butanal.
What is the SMILES notation for 2-(2-nitrocyclohexyl)butanal?
The canonical SMILES for 2-(2-nitrocyclohexyl)butanal is CCC(C=O)C1CCCCC1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrocyclohexyl)butanal?
The InChIKey is NMYIYFOQUWZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-8(7-12)9-5-3-4-6-10(9)11(13)14/h7-10H,2-6H2,1H3.
What are the key properties of 2-(2-nitrocyclohexyl)butanal?
2-(2-nitrocyclohexyl)butanal has a molecular weight of 199.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrocyclohexyl)butanal is sourced from PubChem (CID 75048331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).