2-chloro-3-methoxy-4-nitrobenzaldehyde

C8H6ClNO4 — CID 86697803

IUPAC2-chloro-3-methoxy-4-nitrobenzaldehyde
SMILESCOc1c([N+](=O)[O-])ccc(C=O)c1Cl
InChIInChI=1S/C8H6ClNO4/c1-14-8-6(10(12)13)3-2-5(4-11)7(8)9/h2-4H,1H3
InChIKeyHKCXBJLYNQHHCA-UHFFFAOYSA-N
MW215.59 g/mol
LogP2.07
Rot. Bonds3

About 2-chloro-3-methoxy-4-nitrobenzaldehyde

2-chloro-3-methoxy-4-nitrobenzaldehyde (PubChem CID 86697803) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is 2-chloro-3-methoxy-4-nitrobenzaldehyde.

Molecular Properties

Compound Name2-chloro-3-methoxy-4-nitrobenzaldehyde
PubChem CID86697803
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Name2-chloro-3-methoxy-4-nitrobenzaldehyde
SMILESCOc1c([N+](=O)[O-])ccc(C=O)c1Cl
InChIInChI=1S/C8H6ClNO4/c1-14-8-6(10(12)13)3-2-5(4-11)7(8)9/h2-4H,1H3
InChIKeyHKCXBJLYNQHHCA-UHFFFAOYSA-N
XLogP2.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 52.07
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

3-methoxy-4-nitro-2-nitrosobenzaldehyde
CID 166701066
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
3-chloro-1,2-dimethoxy-4-(2-nitroethenyl)benzene
CID 54212872
6-formyl-3-nitro-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969878
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
2-chloro-6-methyl-3-nitrobenzaldehyde
CID 119014184

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-4-nitrobenzaldehyde?
The IUPAC name of 2-chloro-3-methoxy-4-nitrobenzaldehyde (CID 86697803) is 2-chloro-3-methoxy-4-nitrobenzaldehyde.
What is the SMILES notation for 2-chloro-3-methoxy-4-nitrobenzaldehyde?
The canonical SMILES for 2-chloro-3-methoxy-4-nitrobenzaldehyde is COc1c([N+](=O)[O-])ccc(C=O)c1Cl.
What is the InChIKey of 2-chloro-3-methoxy-4-nitrobenzaldehyde?
The InChIKey is HKCXBJLYNQHHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-14-8-6(10(12)13)3-2-5(4-11)7(8)9/h2-4H,1H3.
What are the key properties of 2-chloro-3-methoxy-4-nitrobenzaldehyde?
2-chloro-3-methoxy-4-nitrobenzaldehyde has a molecular weight of 215.59 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-4-nitrobenzaldehyde is sourced from PubChem (CID 86697803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).