2-acetyl-5-chloro-3-nitrobenzaldehyde

C9H6ClNO4 — CID 171004621

IUPAC2-acetyl-5-chloro-3-nitrobenzaldehyde
SMILESCC(=O)c1c(C=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c1-5(13)9-6(4-12)2-7(10)3-8(9)11(14)15/h2-4H,1H3
InChIKeyPNGOVZCHBQITQY-UHFFFAOYSA-N
MW227.60 g/mol
LogP2.26
Rot. Bonds3

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

2-acetyl-5-chloro-3-nitrobenzaldehyde (PubChem CID 171004621) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 2-acetyl-5-chloro-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-5-chloro-3-nitrobenzaldehyde
PubChem CID171004621
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name2-acetyl-5-chloro-3-nitrobenzaldehyde
SMILESCC(=O)c1c(C=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO4/c1-5(13)9-6(4-12)2-7(10)3-8(9)11(14)15/h2-4H,1H3
InChIKeyPNGOVZCHBQITQY-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

ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
4-fluoro-2-formyl-6-nitrobenzoyl chloride
CID 171014702
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
4-chloro-2,6-dinitrophenolate
CID 36690453
2-formyl-6-nitro-4-sulfobenzoic acid
CID 56633697
5-acetyl-3-chloro-2-nitrobenzaldehyde
CID 171004390
S-[3-(2-amino-5-chloro-3-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457809
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-chloro-3-nitrobenzaldehyde?
The IUPAC name of 2-acetyl-5-chloro-3-nitrobenzaldehyde (CID 171004621) is 2-acetyl-5-chloro-3-nitrobenzaldehyde.
What is the SMILES notation for 2-acetyl-5-chloro-3-nitrobenzaldehyde?
The canonical SMILES for 2-acetyl-5-chloro-3-nitrobenzaldehyde is CC(=O)c1c(C=O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-acetyl-5-chloro-3-nitrobenzaldehyde?
The InChIKey is PNGOVZCHBQITQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c1-5(13)9-6(4-12)2-7(10)3-8(9)11(14)15/h2-4H,1H3.
What are the key properties of 2-acetyl-5-chloro-3-nitrobenzaldehyde?
2-acetyl-5-chloro-3-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 2-acetyl-5-chloro-3-nitrobenzaldehyde is sourced from PubChem (CID 171004621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).