3,5-dimethoxy-2-nitrobenzoyl chloride

C9H8ClNO5 — CID 14604499

IUPAC3,5-dimethoxy-2-nitrobenzoyl chloride
SMILESCOc1cc(OC)c([N+](=O)[O-])c(C(=O)Cl)c1
InChIInChI=1S/C9H8ClNO5/c1-15-5-3-6(9(10)12)8(11(13)14)7(4-5)16-2/h3-4H,1-2H3
InChIKeyYJYBFLNXMMRQSU-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.99
Rot. Bonds4

About 3,5-dimethoxy-2-nitrobenzoyl chloride

3,5-dimethoxy-2-nitrobenzoyl chloride (PubChem CID 14604499) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is 3,5-dimethoxy-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3,5-dimethoxy-2-nitrobenzoyl chloride
PubChem CID14604499
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name3,5-dimethoxy-2-nitrobenzoyl chloride
SMILESCOc1cc(OC)c([N+](=O)[O-])c(C(=O)Cl)c1
InChIInChI=1S/C9H8ClNO5/c1-15-5-3-6(9(10)12)8(11(13)14)7(4-5)16-2/h3-4H,1-2H3
InChIKeyYJYBFLNXMMRQSU-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

3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
3-formyl-5-methoxy-2-nitrobenzoyl chloride
CID 171023119
3,5-dimethoxy-2-nitrophenol
CID 10965507
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-nitrobenzoyl chloride?
The IUPAC name of 3,5-dimethoxy-2-nitrobenzoyl chloride (CID 14604499) is 3,5-dimethoxy-2-nitrobenzoyl chloride.
What is the SMILES notation for 3,5-dimethoxy-2-nitrobenzoyl chloride?
The canonical SMILES for 3,5-dimethoxy-2-nitrobenzoyl chloride is COc1cc(OC)c([N+](=O)[O-])c(C(=O)Cl)c1.
What is the InChIKey of 3,5-dimethoxy-2-nitrobenzoyl chloride?
The InChIKey is YJYBFLNXMMRQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-15-5-3-6(9(10)12)8(11(13)14)7(4-5)16-2/h3-4H,1-2H3.
What are the key properties of 3,5-dimethoxy-2-nitrobenzoyl chloride?
3,5-dimethoxy-2-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 3,5-dimethoxy-2-nitrobenzoyl chloride is sourced from PubChem (CID 14604499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).