4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile

C11H13N3O3S — CID 115620462

IUPAC4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
SMILESCS(=O)CCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c1-18(17)6-2-5-13-10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7,13H,2,5-6H2,1H3
InChIKeyPQDIIAXXNJJPEJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.65
Rot. Bonds6

About 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile

4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile (PubChem CID 115620462) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
PubChem CID115620462
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
SMILESCS(=O)CCCNc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c1-18(17)6-2-5-13-10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7,13H,2,5-6H2,1H3
InChIKeyPQDIIAXXNJJPEJ-UHFFFAOYSA-N
XLogP1.65
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile (CID 115620462) is 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile is CS(=O)CCCNc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile?
The InChIKey is PQDIIAXXNJJPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-18(17)6-2-5-13-10-4-3-9(8-12)7-11(10)14(15)16/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile?
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile has a molecular weight of 267.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 115620462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).