5-(4-methylpentylamino)-2-nitrobenzonitrile

C13H17N3O2 — CID 115500200

IUPAC5-(4-methylpentylamino)-2-nitrobenzonitrile
SMILESCC(C)CCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H17N3O2/c1-10(2)4-3-7-15-12-5-6-13(16(17)18)11(8-12)9-14/h5-6,8,10,15H,3-4,7H2,1-2H3
InChIKeyVMYNCQYBZWLAJH-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.31
Rot. Bonds6

About 5-(4-methylpentylamino)-2-nitrobenzonitrile

5-(4-methylpentylamino)-2-nitrobenzonitrile (PubChem CID 115500200) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(4-methylpentylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(4-methylpentylamino)-2-nitrobenzonitrile
PubChem CID115500200
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-(4-methylpentylamino)-2-nitrobenzonitrile
SMILESCC(C)CCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H17N3O2/c1-10(2)4-3-7-15-12-5-6-13(16(17)18)11(8-12)9-14/h5-6,8,10,15H,3-4,7H2,1-2H3
InChIKeyVMYNCQYBZWLAJH-UHFFFAOYSA-N
XLogP3.31
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(4-methylpentylamino)-2-nitrobenzonitrile (CID 115500200) is 5-(4-methylpentylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(4-methylpentylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(4-methylpentylamino)-2-nitrobenzonitrile is CC(C)CCCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(4-methylpentylamino)-2-nitrobenzonitrile?
The InChIKey is VMYNCQYBZWLAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(2)4-3-7-15-12-5-6-13(16(17)18)11(8-12)9-14/h5-6,8,10,15H,3-4,7H2,1-2H3.
What are the key properties of 5-(4-methylpentylamino)-2-nitrobenzonitrile?
5-(4-methylpentylamino)-2-nitrobenzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).