trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde

C7H11NO3 — CID 45083921

IUPACtrans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
SMILESCC1(C)[C@@H](C=O)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO3/c1-6(2)5(4-9)7(6,3)8(10)11/h4-5H,1-3H3/t5-,7+/m1/s1
InChIKeyHRFHCZAJEGWHDM-VDTYLAMSSA-N
MW157.17 g/mol
LogP0.88
Rot. Bonds2

About trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde

trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde (PubChem CID 45083921) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
PubChem CID45083921
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nametrans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
SMILESCC1(C)[C@@H](C=O)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO3/c1-6(2)5(4-9)7(6,3)8(10)11/h4-5H,1-3H3/t5-,7+/m1/s1
InChIKeyHRFHCZAJEGWHDM-VDTYLAMSSA-N
XLogP0.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.88
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

2,4-Dimethyl-4-nitropentanal
CID 240407
2-[1-(2-Nitropropan-2-yl)cyclopropyl]acetaldehyde
CID 143785382
1-[(2R)-1-nitropropan-2-yl]cyclopropane-1-carbaldehyde
CID 164172574
(3S)-3,4-dimethyl-4-nitropentanal
CID 11579174
cis-(1R,3R)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
CID 12155319
2,2,3-Trimethyl-3-nitrocyclopropane-1-carbaldehyde
CID 71438082
(2R)-2,4-dimethyl-4-nitropentanal
CID 92158303
(2S)-2,4-dimethyl-4-nitropentanal
CID 92172208
2-(2-Nitropropan-2-yl)butanedial
CID 142281007

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
The IUPAC name of trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde (CID 45083921) is trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde is CC1(C)[C@@H](C=O)[C@]1(C)[N+](=O)[O-].
What is the InChIKey of trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
The InChIKey is HRFHCZAJEGWHDM-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(2)5(4-9)7(6,3)8(10)11/h4-5H,1-3H3/t5-,7+/m1/s1.
What are the key properties of trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde has a molecular weight of 157.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde is sourced from PubChem (CID 45083921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).