2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde

C7H11NO3 — CID 71438082

IUPAC2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
SMILESCC1(C)C(C=O)C1(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO3/c1-6(2)5(4-9)7(6,3)8(10)11/h4-5H,1-3H3
InChIKeyHRFHCZAJEGWHDM-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.88
Rot. Bonds2

About 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde

2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde (PubChem CID 71438082) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
PubChem CID71438082
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
SMILESCC1(C)C(C=O)C1(C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO3/c1-6(2)5(4-9)7(6,3)8(10)11/h4-5H,1-3H3
InChIKeyHRFHCZAJEGWHDM-UHFFFAOYSA-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
trans-(1R,3S)-2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde
CID 45083921
(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 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
The IUPAC name of 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde (CID 71438082) is 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde.
What is the SMILES notation for 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
The canonical SMILES for 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde is CC1(C)C(C=O)C1(C)[N+](=O)[O-].
What is the InChIKey of 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
The InChIKey is HRFHCZAJEGWHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-6(2)5(4-9)7(6,3)8(10)11/h4-5H,1-3H3.
What are the key properties of 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde?
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 2,2,3-trimethyl-3-nitrocyclopropane-1-carbaldehyde is sourced from PubChem (CID 71438082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).