2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde

C8H13NO3 — CID 143785382

IUPAC2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde
SMILESCC(C)([N+](=O)[O-])C1(CC=O)CC1
InChIInChI=1S/C8H13NO3/c1-7(2,9(11)12)8(3-4-8)5-6-10/h6H,3-5H2,1-2H3
InChIKeyFWKVPPMRTJGFCZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.41
Rot. Bonds4

About 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde

2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde (PubChem CID 143785382) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde.

Molecular Properties

Compound Name2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde
PubChem CID143785382
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde
SMILESCC(C)([N+](=O)[O-])C1(CC=O)CC1
InChIInChI=1S/C8H13NO3/c1-7(2,9(11)12)8(3-4-8)5-6-10/h6H,3-5H2,1-2H3
InChIKeyFWKVPPMRTJGFCZ-UHFFFAOYSA-N
XLogP1.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.41
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

4-Methyl-4-nitrovaleraldehyde
CID 12264009
4-methyl-4-nitro(114C)pentanal
CID 10558760
2,2-Dideuterio-4-methyl-4-nitropentanal
CID 11240561
(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
2,2,3-Trimethyl-3-nitrocyclopropane-1-carbaldehyde
CID 71438082
(3S)-4,4-dimethyl-3-(nitromethyl)pentanal
CID 102406303

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde?
The IUPAC name of 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde (CID 143785382) is 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde.
What is the SMILES notation for 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde?
The canonical SMILES for 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde is CC(C)([N+](=O)[O-])C1(CC=O)CC1.
What is the InChIKey of 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde?
The InChIKey is FWKVPPMRTJGFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(2,9(11)12)8(3-4-8)5-6-10/h6H,3-5H2,1-2H3.
What are the key properties of 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde?
2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde has a molecular weight of 171.20 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitropropan-2-yl)cyclopropyl]acetaldehyde is sourced from PubChem (CID 143785382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).