4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile

C14H11N3O3S — CID 86702709

IUPAC4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
SMILESCOc1ccc(N)c(Sc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O3S/c1-20-10-3-4-11(16)14(7-10)21-13-5-2-9(8-15)6-12(13)17(18)19/h2-7H,16H2,1H3
InChIKeyPSBYXXAJANWYAU-UHFFFAOYSA-N
MW301.33 g/mol
LogP3.21
Rot. Bonds4

About 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile

4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile (PubChem CID 86702709) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
PubChem CID86702709
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
SMILESCOc1ccc(N)c(Sc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O3S/c1-20-10-3-4-11(16)14(7-10)21-13-5-2-9(8-15)6-12(13)17(18)19/h2-7H,16H2,1H3
InChIKeyPSBYXXAJANWYAU-UHFFFAOYSA-N
XLogP3.21
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-3-nitrobenzonitrile
CID 595901
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
3-amino-4-nitrobenzonitrile
CID 11491982
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
CID 71403885
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
CID 79518067

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile?
The IUPAC name of 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile (CID 86702709) is 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile is COc1ccc(N)c(Sc2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile?
The InChIKey is PSBYXXAJANWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c1-20-10-3-4-11(16)14(7-10)21-13-5-2-9(8-15)6-12(13)17(18)19/h2-7H,16H2,1H3.
What are the key properties of 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile?
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile has a molecular weight of 301.33 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile is sourced from PubChem (CID 86702709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).