4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile

C12H15N3O4S — CID 79563371

IUPAC4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
SMILESCC(C)(CNc1ccc(C#N)cc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)8-14-10-5-4-9(7-13)6-11(10)15(16)17/h4-6,14H,8H2,1-3H3
InChIKeyRVJGKOLQJPXKDO-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.70
Rot. Bonds5

About 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile

4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile (PubChem CID 79563371) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
PubChem CID79563371
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
SMILESCC(C)(CNc1ccc(C#N)cc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)8-14-10-5-4-9(7-13)6-11(10)15(16)17/h4-6,14H,8H2,1-3H3
InChIKeyRVJGKOLQJPXKDO-UHFFFAOYSA-N
XLogP1.70
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
CID 66179996
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
CID 133472159
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile (CID 79563371) is 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile is CC(C)(CNc1ccc(C#N)cc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile?
The InChIKey is RVJGKOLQJPXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(2,20(3,18)19)8-14-10-5-4-9(7-13)6-11(10)15(16)17/h4-6,14H,8H2,1-3H3.
What are the key properties of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile?
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile has a molecular weight of 297.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 79563371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).