cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde

C8H13NO3 — CID 131539240

IUPACcis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
SMILESC[C@@]1(C=O)CCC[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-8(6-10)4-2-3-7(8)5-9(11)12/h6-7H,2-5H2,1H3/t7-,8-/m0/s1
InChIKeyXBSWNQICWUMVEM-YUMQZZPRSA-N
MW171.20 g/mol
LogP1.27
Rot. Bonds3

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

cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde (PubChem CID 131539240) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
PubChem CID131539240
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namecis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
SMILESC[C@@]1(C=O)CCC[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-8(6-10)4-2-3-7(8)5-9(11)12/h6-7H,2-5H2,1H3/t7-,8-/m0/s1
InChIKeyXBSWNQICWUMVEM-YUMQZZPRSA-N
XLogP1.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.27
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

3-(Nitromethyl)heptanal
CID 135060281
(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-[(2R)-1-nitropentan-2-yl]octanal
CID 101500268
(2R)-2-[(2R)-1-nitropentan-2-yl]decanal
CID 101500269
(2R)-2-[(2R)-1-nitrohexan-2-yl]decanal
CID 101500272
trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 102478013
cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 102478014
cis-(1R,2R)-2-(nitromethyl)-1-propan-2-ylcyclopentane-1-carbaldehyde
CID 102478015
cis-(1S,2R)-2-(nitromethyl)-1-propylcyclopentane-1-carbaldehyde
CID 102478016
(2S)-2-ethyl-5-methyl-3-(nitromethyl)hexanal
CID 134857131

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The IUPAC name of cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde (CID 131539240) is cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The canonical SMILES for cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde is C[C@@]1(C=O)CCC[C@H]1C[N+](=O)[O-].
What is the InChIKey of cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The InChIKey is XBSWNQICWUMVEM-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(6-10)4-2-3-7(8)5-9(11)12/h6-7H,2-5H2,1H3/t7-,8-/m0/s1.
What are the key properties of cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 131539240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).