cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde

C11H19NO3 — CID 102478014

IUPACcis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
SMILESCCCC[C@]1(C=O)CCC[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H19NO3/c1-2-3-6-11(9-13)7-4-5-10(11)8-12(14)15/h9-10H,2-8H2,1H3/t10-,11+/m0/s1
InChIKeyDBBNCIUANQBYSX-WDEREUQCSA-N
MW213.28 g/mol
LogP2.44
Rot. Bonds6

About cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde

cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde (PubChem CID 102478014) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
PubChem CID102478014
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namecis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
SMILESCCCC[C@]1(C=O)CCC[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H19NO3/c1-2-3-6-11(9-13)7-4-5-10(11)8-12(14)15/h9-10H,2-8H2,1H3/t10-,11+/m0/s1
InChIKeyDBBNCIUANQBYSX-WDEREUQCSA-N
XLogP2.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.44
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

(2R,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 12164845
(2S,3S)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 58500190
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
CID 11183236
cis-(1S,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105413
trans-(1R,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105414
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601
(2R)-2-[(2R)-1-nitropentan-2-yl]octanal
CID 101500268
(2R)-2-[(2R)-1-nitropentan-2-yl]decanal
CID 101500269
(2R)-2-[(2R)-1-nitropentan-2-yl]dodecanal
CID 101500270
(2R)-2-[(2R)-1-nitrohexan-2-yl]decanal
CID 101500272
(2S,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 101850345
trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 102478013

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The IUPAC name of cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde (CID 102478014) is cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde is CCCC[C@]1(C=O)CCC[C@H]1C[N+](=O)[O-].
What is the InChIKey of cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The InChIKey is DBBNCIUANQBYSX-WDEREUQCSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-6-11(9-13)7-4-5-10(11)8-12(14)15/h9-10H,2-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde has a molecular weight of 213.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 102478014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).