5-acetyl-3-chloro-2-nitrobenzaldehyde

C9H6ClNO4 — CID 171004390

IUPAC5-acetyl-3-chloro-2-nitrobenzaldehyde
SMILESCC(=O)c1cc(Cl)c([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C9H6ClNO4/c1-5(13)6-2-7(4-12)9(11(14)15)8(10)3-6/h2-4H,1H3
InChIKeyYSZAEMZBUYXRCT-UHFFFAOYSA-N
MW227.60 g/mol
LogP2.26
Rot. Bonds3

About 5-acetyl-3-chloro-2-nitrobenzaldehyde

5-acetyl-3-chloro-2-nitrobenzaldehyde (PubChem CID 171004390) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 5-acetyl-3-chloro-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-acetyl-3-chloro-2-nitrobenzaldehyde
PubChem CID171004390
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name5-acetyl-3-chloro-2-nitrobenzaldehyde
SMILESCC(=O)c1cc(Cl)c([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C9H6ClNO4/c1-5(13)6-2-7(4-12)9(11(14)15)8(10)3-6/h2-4H,1H3
InChIKeyYSZAEMZBUYXRCT-UHFFFAOYSA-N
XLogP2.26
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3-chloro-5-fluoro-4-nitrophenyl)ethanone
CID 171007567
5-acetyl-3-chloro-2-methylbenzaldehyde
CID 171003493
5-acetyl-3-chloro-2-iodobenzaldehyde
CID 171002056
5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
CID 171014974
3,5-dichloro-4-nitrobenzamide
CID 121228420
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
5-(2-bromoacetyl)-3-iodo-2-nitrobenzaldehyde
CID 171016643
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
CID 71319679
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-chloro-2-nitrobenzaldehyde?
The IUPAC name of 5-acetyl-3-chloro-2-nitrobenzaldehyde (CID 171004390) is 5-acetyl-3-chloro-2-nitrobenzaldehyde.
What is the SMILES notation for 5-acetyl-3-chloro-2-nitrobenzaldehyde?
The canonical SMILES for 5-acetyl-3-chloro-2-nitrobenzaldehyde is CC(=O)c1cc(Cl)c([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of 5-acetyl-3-chloro-2-nitrobenzaldehyde?
The InChIKey is YSZAEMZBUYXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c1-5(13)6-2-7(4-12)9(11(14)15)8(10)3-6/h2-4H,1H3.
What are the key properties of 5-acetyl-3-chloro-2-nitrobenzaldehyde?
5-acetyl-3-chloro-2-nitrobenzaldehyde has a molecular weight of 227.60 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-chloro-2-nitrobenzaldehyde is sourced from PubChem (CID 171004390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).