2,4-dimethoxy-5-nitrobenzoyl chloride

C9H8ClNO5 — CID 21406539

IUPAC2,4-dimethoxy-5-nitrobenzoyl chloride
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C9H8ClNO5/c1-15-7-4-8(16-2)6(11(13)14)3-5(7)9(10)12/h3-4H,1-2H3
InChIKeyGFYILWGHOHSYFI-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.99
Rot. Bonds4

About 2,4-dimethoxy-5-nitrobenzoyl chloride

2,4-dimethoxy-5-nitrobenzoyl chloride (PubChem CID 21406539) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 2,4-dimethoxy-5-nitrobenzoyl chloride.

Molecular Properties

Compound Name2,4-dimethoxy-5-nitrobenzoyl chloride
PubChem CID21406539
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name2,4-dimethoxy-5-nitrobenzoyl chloride
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C(=O)Cl
InChIInChI=1S/C9H8ClNO5/c1-15-7-4-8(16-2)6(11(13)14)3-5(7)9(10)12/h3-4H,1-2H3
InChIKeyGFYILWGHOHSYFI-UHFFFAOYSA-N
XLogP1.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
2-methoxy-4-(6-methylheptoxy)-5-nitrobenzoyl chloride
CID 175047277
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
CID 18931278
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-nitrobenzoyl chloride?
The IUPAC name of 2,4-dimethoxy-5-nitrobenzoyl chloride (CID 21406539) is 2,4-dimethoxy-5-nitrobenzoyl chloride.
What is the SMILES notation for 2,4-dimethoxy-5-nitrobenzoyl chloride?
The canonical SMILES for 2,4-dimethoxy-5-nitrobenzoyl chloride is COc1cc(OC)c([N+](=O)[O-])cc1C(=O)Cl.
What is the InChIKey of 2,4-dimethoxy-5-nitrobenzoyl chloride?
The InChIKey is GFYILWGHOHSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-15-7-4-8(16-2)6(11(13)14)3-5(7)9(10)12/h3-4H,1-2H3.
What are the key properties of 2,4-dimethoxy-5-nitrobenzoyl chloride?
2,4-dimethoxy-5-nitrobenzoyl chloride has a molecular weight of 245.62 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-nitrobenzoyl chloride is sourced from PubChem (CID 21406539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).