5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde

C10H8ClNO3 — CID 169477966

IUPAC5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C=CCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO3/c11-5-1-2-8-3-4-10(12(14)15)9(6-8)7-13/h1-4,6-7H,5H2
InChIKeySKIOCYZCNNPKEV-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.66
Rot. Bonds4

About 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde

5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde (PubChem CID 169477966) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
PubChem CID169477966
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C=CCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO3/c11-5-1-2-8-3-4-10(12(14)15)9(6-8)7-13/h1-4,6-7H,5H2
InChIKeySKIOCYZCNNPKEV-UHFFFAOYSA-N
XLogP2.66
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
4-(3-chloroprop-1-enyl)-2-nitroaniline
CID 169477663
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
5-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
3-chloro-4-(3-chloroprop-1-enyl)benzaldehyde
CID 169477223

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde (CID 169477966) is 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde is O=Cc1cc(C=CCCl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde?
The InChIKey is SKIOCYZCNNPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c11-5-1-2-8-3-4-10(12(14)15)9(6-8)7-13/h1-4,6-7H,5H2.
What are the key properties of 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde?
5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde has a molecular weight of 225.63 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 169477966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).