methyl 3-cyano-5-nitro-4-nitrosobenzoate

C9H5N3O5 — CID 155038497

IUPACmethyl 3-cyano-5-nitro-4-nitrosobenzoate
SMILESCOC(=O)c1cc(C#N)c(N=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5N3O5/c1-17-9(13)5-2-6(4-10)8(11-14)7(3-5)12(15)16/h2-3H,1H3
InChIKeyPTCCNFVYYJNXSI-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.65
Rot. Bonds3

About methyl 3-cyano-5-nitro-4-nitrosobenzoate

methyl 3-cyano-5-nitro-4-nitrosobenzoate (PubChem CID 155038497) has the molecular formula C9H5N3O5 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 3-cyano-5-nitro-4-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-nitro-4-nitrosobenzoate
PubChem CID155038497
Molecular FormulaC9H5N3O5
Molecular Weight235.16 g/mol
Exact Mass235.02
IUPAC Namemethyl 3-cyano-5-nitro-4-nitrosobenzoate
SMILESCOC(=O)c1cc(C#N)c(N=O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5N3O5/c1-17-9(13)5-2-6(4-10)8(11-14)7(3-5)12(15)16/h2-3H,1H3
InChIKeyPTCCNFVYYJNXSI-UHFFFAOYSA-N
XLogP1.65
TPSA122.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 75108335
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
CID 91878451
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-nitro-4-nitrosobenzoate?
The IUPAC name of methyl 3-cyano-5-nitro-4-nitrosobenzoate (CID 155038497) is methyl 3-cyano-5-nitro-4-nitrosobenzoate.
What is the SMILES notation for methyl 3-cyano-5-nitro-4-nitrosobenzoate?
The canonical SMILES for methyl 3-cyano-5-nitro-4-nitrosobenzoate is COC(=O)c1cc(C#N)c(N=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-cyano-5-nitro-4-nitrosobenzoate?
The InChIKey is PTCCNFVYYJNXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O5/c1-17-9(13)5-2-6(4-10)8(11-14)7(3-5)12(15)16/h2-3H,1H3.
What are the key properties of methyl 3-cyano-5-nitro-4-nitrosobenzoate?
methyl 3-cyano-5-nitro-4-nitrosobenzoate has a molecular weight of 235.16 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-nitro-4-nitrosobenzoate is sourced from PubChem (CID 155038497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).