5-(3-aminopentan-2-yl)-2-nitrobenzonitrile

C12H15N3O2 — CID 115500757

IUPAC5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
SMILESCCC(N)C(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H15N3O2/c1-3-11(14)8(2)9-4-5-12(15(16)17)10(6-9)7-13/h4-6,8,11H,3,14H2,1-2H3
InChIKeyFLLBBZGBKGUTIT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.31
Rot. Bonds4

About 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile

5-(3-aminopentan-2-yl)-2-nitrobenzonitrile (PubChem CID 115500757) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
PubChem CID115500757
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
SMILESCCC(N)C(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C12H15N3O2/c1-3-11(14)8(2)9-4-5-12(15(16)17)10(6-9)7-13/h4-6,8,11H,3,14H2,1-2H3
InChIKeyFLLBBZGBKGUTIT-UHFFFAOYSA-N
XLogP2.31
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.31
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

5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
CID 115500800
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
5-amino-2-nitrobenzonitrile
CID 53400683
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
5-(1-ethoxypropan-2-yloxy)-2-nitrobenzonitrile
CID 103488128

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile (CID 115500757) is 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile is CCC(N)C(C)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile?
The InChIKey is FLLBBZGBKGUTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-11(14)8(2)9-4-5-12(15(16)17)10(6-9)7-13/h4-6,8,11H,3,14H2,1-2H3.
What are the key properties of 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile?
5-(3-aminopentan-2-yl)-2-nitrobenzonitrile has a molecular weight of 233.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopentan-2-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).