2-(1-adamantyl)-4,6-dinitrobenzonitrile

C17H17N3O4 — CID 101288090

IUPAC2-(1-adamantyl)-4,6-dinitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H17N3O4/c18-9-14-15(4-13(19(21)22)5-16(14)20(23)24)17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,10-12H,1-3,6-8H2
InChIKeyLWYYMMBXPZYSQT-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.84
Rot. Bonds3

About 2-(1-adamantyl)-4,6-dinitrobenzonitrile

2-(1-adamantyl)-4,6-dinitrobenzonitrile (PubChem CID 101288090) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-4,6-dinitrobenzonitrile.

Molecular Properties

Compound Name2-(1-adamantyl)-4,6-dinitrobenzonitrile
PubChem CID101288090
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(1-adamantyl)-4,6-dinitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H17N3O4/c18-9-14-15(4-13(19(21)22)5-16(14)20(23)24)17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,10-12H,1-3,6-8H2
InChIKeyLWYYMMBXPZYSQT-UHFFFAOYSA-N
XLogP3.84
TPSA110.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4,6-dinitrobenzonitrile?
The IUPAC name of 2-(1-adamantyl)-4,6-dinitrobenzonitrile (CID 101288090) is 2-(1-adamantyl)-4,6-dinitrobenzonitrile.
What is the SMILES notation for 2-(1-adamantyl)-4,6-dinitrobenzonitrile?
The canonical SMILES for 2-(1-adamantyl)-4,6-dinitrobenzonitrile is N#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4,6-dinitrobenzonitrile?
The InChIKey is LWYYMMBXPZYSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c18-9-14-15(4-13(19(21)22)5-16(14)20(23)24)17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,10-12H,1-3,6-8H2.
What are the key properties of 2-(1-adamantyl)-4,6-dinitrobenzonitrile?
2-(1-adamantyl)-4,6-dinitrobenzonitrile has a molecular weight of 327.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4,6-dinitrobenzonitrile is sourced from PubChem (CID 101288090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).