methyl 3-cyano-4-nitrosobenzoate

C9H6N2O3 — CID 144844976

IUPACmethyl 3-cyano-4-nitrosobenzoate
SMILESCOC(=O)c1ccc(N=O)c(C#N)c1
InChIInChI=1S/C9H6N2O3/c1-14-9(12)6-2-3-8(11-13)7(4-6)5-10/h2-4H,1H3
InChIKeyYVCNZFOAOFDMAC-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.74
Rot. Bonds2

About methyl 3-cyano-4-nitrosobenzoate

methyl 3-cyano-4-nitrosobenzoate (PubChem CID 144844976) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is methyl 3-cyano-4-nitrosobenzoate.

Molecular Properties

Compound Namemethyl 3-cyano-4-nitrosobenzoate
PubChem CID144844976
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Namemethyl 3-cyano-4-nitrosobenzoate
SMILESCOC(=O)c1ccc(N=O)c(C#N)c1
InChIInChI=1S/C9H6N2O3/c1-14-9(12)6-2-3-8(11-13)7(4-6)5-10/h2-4H,1H3
InChIKeyYVCNZFOAOFDMAC-UHFFFAOYSA-N
XLogP1.74
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3,5-dicyano-4-hydroxybenzoate
CID 155291053
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
methyl 4-(1-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134649407
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-(3-bromopropyl)-3-cyanobenzoate
CID 134649336
methyl 3-cyano-5-nitro-4-nitrosobenzoate
CID 155038497
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 3-cyano-4-morpholin-4-ylbenzoate
CID 155293483
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-nitrosobenzoate?
The IUPAC name of methyl 3-cyano-4-nitrosobenzoate (CID 144844976) is methyl 3-cyano-4-nitrosobenzoate.
What is the SMILES notation for methyl 3-cyano-4-nitrosobenzoate?
The canonical SMILES for methyl 3-cyano-4-nitrosobenzoate is COC(=O)c1ccc(N=O)c(C#N)c1.
What is the InChIKey of methyl 3-cyano-4-nitrosobenzoate?
The InChIKey is YVCNZFOAOFDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c1-14-9(12)6-2-3-8(11-13)7(4-6)5-10/h2-4H,1H3.
What are the key properties of methyl 3-cyano-4-nitrosobenzoate?
methyl 3-cyano-4-nitrosobenzoate has a molecular weight of 190.16 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-4-nitrosobenzoate is sourced from PubChem (CID 144844976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).