2-formyl-5-methoxy-4-nitrobenzoyl chloride

C9H6ClNO5 — CID 171023304

IUPAC2-formyl-5-methoxy-4-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO5/c1-16-8-3-6(9(10)13)5(4-12)2-7(8)11(14)15/h2-4H,1H3
InChIKeyXSTUOPFHKGUIRD-UHFFFAOYSA-N
MW243.60 g/mol
LogP1.79
Rot. Bonds4

About 2-formyl-5-methoxy-4-nitrobenzoyl chloride

2-formyl-5-methoxy-4-nitrobenzoyl chloride (PubChem CID 171023304) has the molecular formula C9H6ClNO5 and a molecular weight of 243.60 g/mol. Its IUPAC name is 2-formyl-5-methoxy-4-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-formyl-5-methoxy-4-nitrobenzoyl chloride
PubChem CID171023304
Molecular FormulaC9H6ClNO5
Molecular Weight243.60 g/mol
Exact Mass242.99
IUPAC Name2-formyl-5-methoxy-4-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClNO5/c1-16-8-3-6(9(10)13)5(4-12)2-7(8)11(14)15/h2-4H,1H3
InChIKeyXSTUOPFHKGUIRD-UHFFFAOYSA-N
XLogP1.79
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.60
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
2-formyl-4-methyl-5-nitrobenzoyl chloride
CID 171013344
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
5-formyl-2-iodo-4-methoxybenzoyl chloride
CID 171015548
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
2-formyl-4-methoxy-5-(trifluoromethyl)benzoyl chloride
CID 171023863
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074

Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-methoxy-4-nitrobenzoyl chloride?
The IUPAC name of 2-formyl-5-methoxy-4-nitrobenzoyl chloride (CID 171023304) is 2-formyl-5-methoxy-4-nitrobenzoyl chloride.
What is the SMILES notation for 2-formyl-5-methoxy-4-nitrobenzoyl chloride?
The canonical SMILES for 2-formyl-5-methoxy-4-nitrobenzoyl chloride is COc1cc(C(=O)Cl)c(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-formyl-5-methoxy-4-nitrobenzoyl chloride?
The InChIKey is XSTUOPFHKGUIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO5/c1-16-8-3-6(9(10)13)5(4-12)2-7(8)11(14)15/h2-4H,1H3.
What are the key properties of 2-formyl-5-methoxy-4-nitrobenzoyl chloride?
2-formyl-5-methoxy-4-nitrobenzoyl chloride has a molecular weight of 243.60 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-methoxy-4-nitrobenzoyl chloride is sourced from PubChem (CID 171023304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).