3-nitro-4-(octan-4-ylamino)benzonitrile

C15H21N3O2 — CID 106026522

IUPAC3-nitro-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-3-5-7-13(6-4-2)17-14-9-8-12(11-16)10-15(14)18(19)20/h8-10,13,17H,3-7H2,1-2H3
InChIKeyOSPGSYZLHVMXAE-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.24
Rot. Bonds8

About 3-nitro-4-(octan-4-ylamino)benzonitrile

3-nitro-4-(octan-4-ylamino)benzonitrile (PubChem CID 106026522) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-nitro-4-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(octan-4-ylamino)benzonitrile
PubChem CID106026522
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-nitro-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O2/c1-3-5-7-13(6-4-2)17-14-9-8-12(11-16)10-15(14)18(19)20/h8-10,13,17H,3-7H2,1-2H3
InChIKeyOSPGSYZLHVMXAE-UHFFFAOYSA-N
XLogP4.24
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.24
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-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(octan-4-ylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(octan-4-ylamino)benzonitrile (CID 106026522) is 3-nitro-4-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(octan-4-ylamino)benzonitrile?
The InChIKey is OSPGSYZLHVMXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-5-7-13(6-4-2)17-14-9-8-12(11-16)10-15(14)18(19)20/h8-10,13,17H,3-7H2,1-2H3.
What are the key properties of 3-nitro-4-(octan-4-ylamino)benzonitrile?
3-nitro-4-(octan-4-ylamino)benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 106026522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).