trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde

C8H13NO3 — CID 102478013

IUPACtrans-(1S,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-JGVFFNPUSA-N
MW171.20 g/mol
LogP1.27
Rot. Bonds3

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

trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde (PubChem CID 102478013) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
PubChem CID102478013
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nametrans-(1S,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-JGVFFNPUSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde (CID 102478013) is trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1S,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 trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
The InChIKey is XBSWNQICWUMVEM-JGVFFNPUSA-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 trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde?
trans-(1S,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 trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde is sourced from PubChem (CID 102478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).