2-nitro-5-(3-propan-2-ylanilino)benzonitrile

C16H15N3O2 — CID 115500919

IUPAC2-nitro-5-(3-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1cccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C16H15N3O2/c1-11(2)12-4-3-5-14(8-12)18-15-6-7-16(19(20)21)13(9-15)10-17/h3-9,11,18H,1-2H3
InChIKeySTNIALYDWMJRBV-UHFFFAOYSA-N
MW281.32 g/mol
LogP4.33
Rot. Bonds4

About 2-nitro-5-(3-propan-2-ylanilino)benzonitrile

2-nitro-5-(3-propan-2-ylanilino)benzonitrile (PubChem CID 115500919) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-nitro-5-(3-propan-2-ylanilino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(3-propan-2-ylanilino)benzonitrile
PubChem CID115500919
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-nitro-5-(3-propan-2-ylanilino)benzonitrile
SMILESCC(C)c1cccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C16H15N3O2/c1-11(2)12-4-3-5-14(8-12)18-15-6-7-16(19(20)21)13(9-15)10-17/h3-9,11,18H,1-2H3
InChIKeySTNIALYDWMJRBV-UHFFFAOYSA-N
XLogP4.33
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
3-nitro-2-N-(3-propan-2-ylphenyl)pyridine-2,6-diamine
CID 80759844
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(3-propan-2-ylanilino)benzonitrile?
The IUPAC name of 2-nitro-5-(3-propan-2-ylanilino)benzonitrile (CID 115500919) is 2-nitro-5-(3-propan-2-ylanilino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(3-propan-2-ylanilino)benzonitrile?
The canonical SMILES for 2-nitro-5-(3-propan-2-ylanilino)benzonitrile is CC(C)c1cccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)c1.
What is the InChIKey of 2-nitro-5-(3-propan-2-ylanilino)benzonitrile?
The InChIKey is STNIALYDWMJRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11(2)12-4-3-5-14(8-12)18-15-6-7-16(19(20)21)13(9-15)10-17/h3-9,11,18H,1-2H3.
What are the key properties of 2-nitro-5-(3-propan-2-ylanilino)benzonitrile?
2-nitro-5-(3-propan-2-ylanilino)benzonitrile has a molecular weight of 281.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(3-propan-2-ylanilino)benzonitrile is sourced from PubChem (CID 115500919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).