5-(2-chloroethoxy)-2-nitrobenzaldehyde

C9H8ClNO4 — CID 14177143

IUPAC5-(2-chloroethoxy)-2-nitrobenzaldehyde
SMILESO=Cc1cc(OCCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c10-3-4-15-8-1-2-9(11(13)14)7(5-8)6-12/h1-2,5-6H,3-4H2
InChIKeyVGQRANQLKJNEGW-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.02
Rot. Bonds5

About 5-(2-chloroethoxy)-2-nitrobenzaldehyde

5-(2-chloroethoxy)-2-nitrobenzaldehyde (PubChem CID 14177143) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 5-(2-chloroethoxy)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(2-chloroethoxy)-2-nitrobenzaldehyde
PubChem CID14177143
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name5-(2-chloroethoxy)-2-nitrobenzaldehyde
SMILESO=Cc1cc(OCCCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO4/c10-3-4-15-8-1-2-9(11(13)14)7(5-8)6-12/h1-2,5-6H,3-4H2
InChIKeyVGQRANQLKJNEGW-UHFFFAOYSA-N
XLogP2.02
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea
CID 19773195
N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
CID 13364984
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide
CID 88601846
5-(3-chloroprop-1-enyl)-2-nitrobenzaldehyde
CID 169477966
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate
CID 88663022
2-nitro-5-sulfanylbenzaldehyde
CID 54341187
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethoxy)-2-nitrobenzaldehyde?
The IUPAC name of 5-(2-chloroethoxy)-2-nitrobenzaldehyde (CID 14177143) is 5-(2-chloroethoxy)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(2-chloroethoxy)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(2-chloroethoxy)-2-nitrobenzaldehyde is O=Cc1cc(OCCCl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-chloroethoxy)-2-nitrobenzaldehyde?
The InChIKey is VGQRANQLKJNEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c10-3-4-15-8-1-2-9(11(13)14)7(5-8)6-12/h1-2,5-6H,3-4H2.
What are the key properties of 5-(2-chloroethoxy)-2-nitrobenzaldehyde?
5-(2-chloroethoxy)-2-nitrobenzaldehyde has a molecular weight of 229.62 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethoxy)-2-nitrobenzaldehyde is sourced from PubChem (CID 14177143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).