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

C9H5ClN2O4 — CID 171027100

IUPAC4-cyano-3-methoxy-2-nitrobenzoyl chloride
SMILESCOc1c(C#N)ccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O4/c1-16-8-5(4-11)2-3-6(9(10)13)7(8)12(14)15/h2-3H,1H3
InChIKeyOWQGPFYLJSQVCE-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.85
Rot. Bonds3

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

4-cyano-3-methoxy-2-nitrobenzoyl chloride (PubChem CID 171027100) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 4-cyano-3-methoxy-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-cyano-3-methoxy-2-nitrobenzoyl chloride
PubChem CID171027100
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name4-cyano-3-methoxy-2-nitrobenzoyl chloride
SMILESCOc1c(C#N)ccc(C(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O4/c1-16-8-5(4-11)2-3-6(9(10)13)7(8)12(14)15/h2-3H,1H3
InChIKeyOWQGPFYLJSQVCE-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

2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
2-methoxy-3-nitro-4-sulfanylbenzonitrile
CID 150449960
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372
4-cyano-2-nitro-3-(trifluoromethyl)benzoyl chloride
CID 170996249
ethyl 4-cyano-2-methoxy-3-nitrobenzoate
CID 134643310
3-cyano-4-iodo-2-nitrobenzoyl chloride
CID 171025843
3-methoxy-2-nitro-4-sulfanylbenzonitrile
CID 171028247
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
3,5-dimethoxy-4-methyl-2-nitrobenzoyl chloride
CID 22046727
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methoxy-2-nitrobenzoyl chloride?
The IUPAC name of 4-cyano-3-methoxy-2-nitrobenzoyl chloride (CID 171027100) is 4-cyano-3-methoxy-2-nitrobenzoyl chloride.
What is the SMILES notation for 4-cyano-3-methoxy-2-nitrobenzoyl chloride?
The canonical SMILES for 4-cyano-3-methoxy-2-nitrobenzoyl chloride is COc1c(C#N)ccc(C(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-cyano-3-methoxy-2-nitrobenzoyl chloride?
The InChIKey is OWQGPFYLJSQVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c1-16-8-5(4-11)2-3-6(9(10)13)7(8)12(14)15/h2-3H,1H3.
What are the key properties of 4-cyano-3-methoxy-2-nitrobenzoyl chloride?
4-cyano-3-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 4-cyano-3-methoxy-2-nitrobenzoyl chloride is sourced from PubChem (CID 171027100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).