2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile

C13H9N3O2S — CID 10606619

IUPAC2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile
SMILESN#Cc1c(Sc2cccc(N)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S/c14-8-11-12(16(17)18)5-2-6-13(11)19-10-4-1-3-9(15)7-10/h1-7H,15H2
InChIKeyDWACKSULXMTRQZ-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.20
Rot. Bonds3

About 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile

2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile (PubChem CID 10606619) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile
PubChem CID10606619
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile
SMILESN#Cc1c(Sc2cccc(N)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O2S/c14-8-11-12(16(17)18)5-2-6-13(11)19-10-4-1-3-9(15)7-10/h1-7H,15H2
InChIKeyDWACKSULXMTRQZ-UHFFFAOYSA-N
XLogP3.20
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3,5-dichlorophenyl)sulfanyl-6-nitrobenzonitrile
CID 10687474
2-nitro-6-sulfanylbenzonitrile
CID 150896521
2,6-bis(phenylsulfanyl)benzonitrile
CID 139640767
5-(2-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501609
5-amino-2-nitrobenzonitrile
CID 53400683
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
5-amino-2-(3-chlorophenyl)sulfanylbenzonitrile
CID 62648115
2-cyano-3-nitrobenzenesulfonyl fluoride
CID 165459598
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
2-(2-nitrophenyl)sulfanyl-3-sulfanylbenzonitrile
CID 54330096
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile (CID 10606619) is 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile is N#Cc1c(Sc2cccc(N)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile?
The InChIKey is DWACKSULXMTRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c14-8-11-12(16(17)18)5-2-6-13(11)19-10-4-1-3-9(15)7-10/h1-7H,15H2.
What are the key properties of 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile?
2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile has a molecular weight of 271.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-6-nitrobenzonitrile is sourced from PubChem (CID 10606619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).