2-(1-nitropropyl)cyclohexane-1-carbaldehyde

C10H17NO3 — CID 76751425

IUPAC2-(1-nitropropyl)cyclohexane-1-carbaldehyde
SMILESCCC(C1CCCCC1C=O)[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-10(11(13)14)9-6-4-3-5-8(9)7-12/h7-10H,2-6H2,1H3
InChIKeyOGWXJIPLMMMKHW-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.05
Rot. Bonds4

About 2-(1-nitropropyl)cyclohexane-1-carbaldehyde

2-(1-nitropropyl)cyclohexane-1-carbaldehyde (PubChem CID 76751425) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(1-nitropropyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name2-(1-nitropropyl)cyclohexane-1-carbaldehyde
PubChem CID76751425
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(1-nitropropyl)cyclohexane-1-carbaldehyde
SMILESCCC(C1CCCCC1C=O)[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-2-10(11(13)14)9-6-4-3-5-8(9)7-12/h7-10H,2-6H2,1H3
InChIKeyOGWXJIPLMMMKHW-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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Related Compounds

2-(2-nitrocyclohexyl)butanal
CID 75048331
(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
CID 101374572
N-(3-butan-2-yl-4-formylcyclohexyl)formamide
CID 88914681
(2R,3R)-2-cyclohexyl-3-nitropentanal
CID 135005558
4-(1-nitropropyl)cyclopent-2-en-1-one
CID 16754748
(1S)-2-[(Z)-prop-1-enyl]cyclohexane-1-carbaldehyde
CID 173500000
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
methoxymethane;(2S)-2-methylcyclohexane-1-carbaldehyde
CID 142164429
4-(1-nitropropyl)oxolan-2-one
CID 171905892
cis-(1R,2R)-2-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 102109585
(2S)-2-cyclohexylbutanal
CID 88959248
2-(methylamino)cyclohexane-1-carbaldehyde
CID 22969368

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitropropyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 2-(1-nitropropyl)cyclohexane-1-carbaldehyde (CID 76751425) is 2-(1-nitropropyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 2-(1-nitropropyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 2-(1-nitropropyl)cyclohexane-1-carbaldehyde is CCC(C1CCCCC1C=O)[N+](=O)[O-].
What is the InChIKey of 2-(1-nitropropyl)cyclohexane-1-carbaldehyde?
The InChIKey is OGWXJIPLMMMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-10(11(13)14)9-6-4-3-5-8(9)7-12/h7-10H,2-6H2,1H3.
What are the key properties of 2-(1-nitropropyl)cyclohexane-1-carbaldehyde?
2-(1-nitropropyl)cyclohexane-1-carbaldehyde 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-(1-nitropropyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 76751425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).