2-nitro-5-(octan-2-ylamino)benzonitrile

C15H21N3O2 — CID 115500236

IUPAC2-nitro-5-(octan-2-ylamino)benzonitrile
SMILESCCCCCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H21N3O2/c1-3-4-5-6-7-12(2)17-14-8-9-15(18(19)20)13(10-14)11-16/h8-10,12,17H,3-7H2,1-2H3
InChIKeyGBQFTLGZFLIJNP-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.24
Rot. Bonds8

About 2-nitro-5-(octan-2-ylamino)benzonitrile

2-nitro-5-(octan-2-ylamino)benzonitrile (PubChem CID 115500236) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-nitro-5-(octan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(octan-2-ylamino)benzonitrile
PubChem CID115500236
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-nitro-5-(octan-2-ylamino)benzonitrile
SMILESCCCCCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H21N3O2/c1-3-4-5-6-7-12(2)17-14-8-9-15(18(19)20)13(10-14)11-16/h8-10,12,17H,3-7H2,1-2H3
InChIKeyGBQFTLGZFLIJNP-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': '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
4-nitro-N-nonan-2-ylaniline
CID 43719788
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026
3-nitro-6-(octan-2-ylamino)pyridine-2-carbonitrile
CID 103471442
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
2-nitro-N-nonan-2-ylaniline
CID 43718170

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(octan-2-ylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(octan-2-ylamino)benzonitrile (CID 115500236) is 2-nitro-5-(octan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(octan-2-ylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(octan-2-ylamino)benzonitrile is CCCCCCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-(octan-2-ylamino)benzonitrile?
The InChIKey is GBQFTLGZFLIJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-4-5-6-7-12(2)17-14-8-9-15(18(19)20)13(10-14)11-16/h8-10,12,17H,3-7H2,1-2H3.
What are the key properties of 2-nitro-5-(octan-2-ylamino)benzonitrile?
2-nitro-5-(octan-2-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 2-nitro-5-(octan-2-ylamino)benzonitrile is sourced from PubChem (CID 115500236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).