4-nitro-3-(propylamino)benzonitrile

C10H11N3O2 — CID 115763494

IUPAC4-nitro-3-(propylamino)benzonitrile
SMILESCCCNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2/c1-2-5-12-9-6-8(7-11)3-4-10(9)13(14)15/h3-4,6,12H,2,5H2,1H3
InChIKeyMDAGRRHRSQDPMY-UHFFFAOYSA-N
MW205.22 g/mol
LogP2.29
Rot. Bonds4

About 4-nitro-3-(propylamino)benzonitrile

4-nitro-3-(propylamino)benzonitrile (PubChem CID 115763494) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 4-nitro-3-(propylamino)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(propylamino)benzonitrile
PubChem CID115763494
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name4-nitro-3-(propylamino)benzonitrile
SMILESCCCNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O2/c1-2-5-12-9-6-8(7-11)3-4-10(9)13(14)15/h3-4,6,12H,2,5H2,1H3
InChIKeyMDAGRRHRSQDPMY-UHFFFAOYSA-N
XLogP2.29
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 52.29
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

3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3-(hex-5-ynylamino)-4-nitrobenzonitrile
CID 113462827
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
5-fluoro-2-nitro-N-propylaniline
CID 50987928
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
CID 133478637
2-(5-cyano-2-nitroanilino)-N-propylpropanamide
CID 104713564
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(propylamino)benzonitrile?
The IUPAC name of 4-nitro-3-(propylamino)benzonitrile (CID 115763494) is 4-nitro-3-(propylamino)benzonitrile.
What is the SMILES notation for 4-nitro-3-(propylamino)benzonitrile?
The canonical SMILES for 4-nitro-3-(propylamino)benzonitrile is CCCNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-(propylamino)benzonitrile?
The InChIKey is MDAGRRHRSQDPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-2-5-12-9-6-8(7-11)3-4-10(9)13(14)15/h3-4,6,12H,2,5H2,1H3.
What are the key properties of 4-nitro-3-(propylamino)benzonitrile?
4-nitro-3-(propylamino)benzonitrile has a molecular weight of 205.22 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(propylamino)benzonitrile is sourced from PubChem (CID 115763494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).