(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal

C13H23NO3 — CID 101411601

IUPAC(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
SMILESCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11/h10-13H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyWEILUHLBARUHEE-QWHCGFSZSA-N
MW241.33 g/mol
LogP3.07
Rot. Bonds7

About (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal

(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal (PubChem CID 101411601) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
PubChem CID101411601
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
SMILESCCC[C@@H](C=O)[C@H](C[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C13H23NO3/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11/h10-13H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyWEILUHLBARUHEE-QWHCGFSZSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.07
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 (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal?
The IUPAC name of (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal (CID 101411601) is (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal.
What is the SMILES notation for (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal?
The canonical SMILES for (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal is CCC[C@@H](C=O)[C@H](C[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal?
The InChIKey is WEILUHLBARUHEE-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H23NO3/c1-2-6-12(10-15)13(9-14(16)17)11-7-4-3-5-8-11/h10-13H,2-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal?
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal has a molecular weight of 241.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal is sourced from PubChem (CID 101411601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).