2-cyano-5-methoxy-4-nitrobenzoyl chloride

C9H5ClN2O4 — CID 171027143

IUPAC2-cyano-5-methoxy-4-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O4/c1-16-8-3-6(9(10)13)5(4-11)2-7(8)12(14)15/h2-3H,1H3
InChIKeyLYCWVPDHMKWQAD-UHFFFAOYSA-N
MW240.60 g/mol
LogP1.85
Rot. Bonds3

About 2-cyano-5-methoxy-4-nitrobenzoyl chloride

2-cyano-5-methoxy-4-nitrobenzoyl chloride (PubChem CID 171027143) has the molecular formula C9H5ClN2O4 and a molecular weight of 240.60 g/mol. Its IUPAC name is 2-cyano-5-methoxy-4-nitrobenzoyl chloride.

Molecular Properties

Compound Name2-cyano-5-methoxy-4-nitrobenzoyl chloride
PubChem CID171027143
Molecular FormulaC9H5ClN2O4
Molecular Weight240.60 g/mol
Exact Mass239.99
IUPAC Name2-cyano-5-methoxy-4-nitrobenzoyl chloride
SMILESCOc1cc(C(=O)Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5ClN2O4/c1-16-8-3-6(9(10)13)5(4-11)2-7(8)12(14)15/h2-3H,1H3
InChIKeyLYCWVPDHMKWQAD-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-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
3-cyano-2-methoxy-4-nitrobenzoyl chloride
CID 171027217
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methoxy-4-nitrobenzoyl chloride?
The IUPAC name of 2-cyano-5-methoxy-4-nitrobenzoyl chloride (CID 171027143) is 2-cyano-5-methoxy-4-nitrobenzoyl chloride.
What is the SMILES notation for 2-cyano-5-methoxy-4-nitrobenzoyl chloride?
The canonical SMILES for 2-cyano-5-methoxy-4-nitrobenzoyl chloride is COc1cc(C(=O)Cl)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-5-methoxy-4-nitrobenzoyl chloride?
The InChIKey is LYCWVPDHMKWQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O4/c1-16-8-3-6(9(10)13)5(4-11)2-7(8)12(14)15/h2-3H,1H3.
What are the key properties of 2-cyano-5-methoxy-4-nitrobenzoyl chloride?
2-cyano-5-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 2-cyano-5-methoxy-4-nitrobenzoyl chloride is sourced from PubChem (CID 171027143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).