3-cyano-2-methoxy-4-nitrobenzoyl chloride

C9H5ClN2O4 — CID 171027217

IUPAC3-cyano-2-methoxy-4-nitrobenzoyl chloride
SMILESCOc1c(C(=O)Cl)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H5ClN2O4/c1-16-8-5(9(10)13)2-3-7(12(14)15)6(8)4-11/h2-3H,1H3
InChIKeyVVFVKHCLBWBZCD-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.85
Rot. Bonds3

About 3-cyano-2-methoxy-4-nitrobenzoyl chloride

3-cyano-2-methoxy-4-nitrobenzoyl chloride (PubChem CID 171027217) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 3-cyano-2-methoxy-4-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-cyano-2-methoxy-4-nitrobenzoyl chloride
PubChem CID171027217
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name3-cyano-2-methoxy-4-nitrobenzoyl chloride
SMILESCOc1c(C(=O)Cl)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C9H5ClN2O4/c1-16-8-5(9(10)13)2-3-7(12(14)15)6(8)4-11/h2-3H,1H3
InChIKeyVVFVKHCLBWBZCD-UHFFFAOYSA-N
XLogP1.85
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.60
LogP ≤ 51.85
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

4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
3-cyano-4-iodo-2-nitrobenzoyl chloride
CID 171025843
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-methoxy-4-nitrobenzoyl chloride?
The IUPAC name of 3-cyano-2-methoxy-4-nitrobenzoyl chloride (CID 171027217) is 3-cyano-2-methoxy-4-nitrobenzoyl chloride.
What is the SMILES notation for 3-cyano-2-methoxy-4-nitrobenzoyl chloride?
The canonical SMILES for 3-cyano-2-methoxy-4-nitrobenzoyl chloride is COc1c(C(=O)Cl)ccc([N+](=O)[O-])c1C#N.
What is the InChIKey of 3-cyano-2-methoxy-4-nitrobenzoyl chloride?
The InChIKey is VVFVKHCLBWBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c1-16-8-5(9(10)13)2-3-7(12(14)15)6(8)4-11/h2-3H,1H3.
What are the key properties of 3-cyano-2-methoxy-4-nitrobenzoyl chloride?
3-cyano-2-methoxy-4-nitrobenzoyl chloride has a molecular weight of 240.60 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-methoxy-4-nitrobenzoyl chloride is sourced from PubChem (CID 171027217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).