3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride

C10H10ClNO5 — CID 22046727

IUPAC3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C10H10ClNO5/c1-5-7(16-2)4-6(10(11)13)8(12(14)15)9(5)17-3/h4H,1-3H3
InChIKeyRRQWQDAOLWXJLW-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.30
Rot. Bonds4

About 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride

3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride (PubChem CID 22046727) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
PubChem CID22046727
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c([N+](=O)[O-])c(OC)c1C
InChIInChI=1S/C10H10ClNO5/c1-5-7(16-2)4-6(10(11)13)8(12(14)15)9(5)17-3/h4H,1-3H3
InChIKeyRRQWQDAOLWXJLW-UHFFFAOYSA-N
XLogP2.30
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.30
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

3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
3-(bromomethyl)-5-methoxy-4-methyl-2-nitrobenzamide
CID 90083348
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride?
The IUPAC name of 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride (CID 22046727) is 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride.
What is the SMILES notation for 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride?
The canonical SMILES for 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride is COc1cc(C(=O)Cl)c([N+](=O)[O-])c(OC)c1C.
What is the InChIKey of 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride?
The InChIKey is RRQWQDAOLWXJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5/c1-5-7(16-2)4-6(10(11)13)8(12(14)15)9(5)17-3/h4H,1-3H3.
What are the key properties of 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride?
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride has a molecular weight of 259.64 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride is sourced from PubChem (CID 22046727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).