3-cyano-6-methoxy-2-nitrobenzoyl chloride

C9H5ClN2O4 — CID 171027372

IUPAC3-cyano-6-methoxy-2-nitrobenzoyl chloride
SMILESCOc1ccc(C#N)c([N+](=O)[O-])c1C(=O)Cl
InChIInChI=1S/C9H5ClN2O4/c1-16-6-3-2-5(4-11)8(12(14)15)7(6)9(10)13/h2-3H,1H3
InChIKeyVLBWYEKLTVVPGE-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.85
Rot. Bonds3

About 3-cyano-6-methoxy-2-nitrobenzoyl chloride

3-cyano-6-methoxy-2-nitrobenzoyl chloride (PubChem CID 171027372) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 3-cyano-6-methoxy-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name3-cyano-6-methoxy-2-nitrobenzoyl chloride
PubChem CID171027372
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name3-cyano-6-methoxy-2-nitrobenzoyl chloride
SMILESCOc1ccc(C#N)c([N+](=O)[O-])c1C(=O)Cl
InChIInChI=1S/C9H5ClN2O4/c1-16-6-3-2-5(4-11)8(12(14)15)7(6)9(10)13/h2-3H,1H3
InChIKeyVLBWYEKLTVVPGE-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

3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
4-cyano-3-methoxy-2-nitrobenzoyl chloride
CID 171027100
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
6-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302591
4-cyano-3-methoxybenzoyl chloride
CID 45081742
3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
2-cyano-5-methoxy-4-nitrobenzoyl chloride
CID 171027143

Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methoxy-2-nitrobenzoyl chloride?
The IUPAC name of 3-cyano-6-methoxy-2-nitrobenzoyl chloride (CID 171027372) is 3-cyano-6-methoxy-2-nitrobenzoyl chloride.
What is the SMILES notation for 3-cyano-6-methoxy-2-nitrobenzoyl chloride?
The canonical SMILES for 3-cyano-6-methoxy-2-nitrobenzoyl chloride is COc1ccc(C#N)c([N+](=O)[O-])c1C(=O)Cl.
What is the InChIKey of 3-cyano-6-methoxy-2-nitrobenzoyl chloride?
The InChIKey is VLBWYEKLTVVPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c1-16-6-3-2-5(4-11)8(12(14)15)7(6)9(10)13/h2-3H,1H3.
What are the key properties of 3-cyano-6-methoxy-2-nitrobenzoyl chloride?
3-cyano-6-methoxy-2-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-6-methoxy-2-nitrobenzoyl chloride is sourced from PubChem (CID 171027372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).