5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile

C15H21N3O2 — CID 115500230

IUPAC5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
SMILESCC(C)CCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H21N3O2/c1-11(2)5-4-6-12(3)17-14-7-8-15(18(19)20)13(9-14)10-16/h7-9,11-12,17H,4-6H2,1-3H3
InChIKeyJFXMNCHXGBYACI-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.09
Rot. Bonds7

About 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile

5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile (PubChem CID 115500230) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
PubChem CID115500230
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
SMILESCC(C)CCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H21N3O2/c1-11(2)5-4-6-12(3)17-14-7-8-15(18(19)20)13(9-14)10-16/h7-9,11-12,17H,4-6H2,1-3H3
InChIKeyJFXMNCHXGBYACI-UHFFFAOYSA-N
XLogP4.09
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.09
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-(octan-2-ylamino)benzonitrile
CID 115500236
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
CID 113477513
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
CID 122142995
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile (CID 115500230) is 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile is CC(C)CCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile?
The InChIKey is JFXMNCHXGBYACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)5-4-6-12(3)17-14-7-8-15(18(19)20)13(9-14)10-16/h7-9,11-12,17H,4-6H2,1-3H3.
What are the key properties of 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile?
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile has a molecular weight of 275.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).