4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile

C13H17N3O2 — CID 47392278

IUPAC4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
SMILESCCC(Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H17N3O2/c1-4-11(9(2)3)15-12-6-5-10(8-14)7-13(12)16(17)18/h5-7,9,11,15H,4H2,1-3H3
InChIKeyMIXYAAVWKIOUEH-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.31
Rot. Bonds5

About 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile

4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile (PubChem CID 47392278) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
PubChem CID47392278
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
SMILESCCC(Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H17N3O2/c1-4-11(9(2)3)15-12-6-5-10(8-14)7-13(12)16(17)18/h5-7,9,11,15H,4H2,1-3H3
InChIKeyMIXYAAVWKIOUEH-UHFFFAOYSA-N
XLogP3.31
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
3-methyl-4-(2-methylpentan-3-ylamino)benzonitrile
CID 61472529
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
CID 43786535
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
3-(5-cyano-2-nitroanilino)-4-methylpentanoic acid
CID 104713077
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile (CID 47392278) is 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile is CCC(Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile?
The InChIKey is MIXYAAVWKIOUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-11(9(2)3)15-12-6-5-10(8-14)7-13(12)16(17)18/h5-7,9,11,15H,4H2,1-3H3.
What are the key properties of 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile?
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 47392278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).