4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde

C12H11NO3 — CID 90371536

IUPAC4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde
SMILESO=Cc1ccc(/C=C/C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO3/c14-8-11-6-5-10(4-3-9-1-2-9)7-12(11)13(15)16/h3-9H,1-2H2/b4-3+
InChIKeyUXOWDIMSNRUBBG-ONEGZZNKSA-N
MW217.22 g/mol
LogP2.83
Rot. Bonds4

About 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde

4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde (PubChem CID 90371536) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde
PubChem CID90371536
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde
SMILESO=Cc1ccc(/C=C/C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO3/c14-8-11-6-5-10(4-3-9-1-2-9)7-12(11)13(15)16/h3-9H,1-2H2/b4-3+
InChIKeyUXOWDIMSNRUBBG-ONEGZZNKSA-N
XLogP2.83
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.83
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-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
[5-[(E)-2-cyclopropylethenyl]-2-formylphenyl]-oxoazanium
CID 144686172
4-[2-(1-methylpiperidin-4-yl)ethenyl]-2-nitrophenol
CID 76609179
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde
CID 87074009
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
CID 7053476
3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
CID 71651767
5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
CID 169477966
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde?
The IUPAC name of 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde (CID 90371536) is 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde?
The canonical SMILES for 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde is O=Cc1ccc(/C=C/C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde?
The InChIKey is UXOWDIMSNRUBBG-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11NO3/c14-8-11-6-5-10(4-3-9-1-2-9)7-12(11)13(15)16/h3-9H,1-2H2/b4-3+.
What are the key properties of 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde?
4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde has a molecular weight of 217.22 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde is sourced from PubChem (CID 90371536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).