1-(4-methyl-3,5-dinitrophenyl)adamantane

C17H20N2O4 — CID 3889640

IUPAC1-(4-methyl-3,5-dinitrophenyl)adamantane
SMILESCc1c([N+](=O)[O-])cc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-10-15(18(20)21)5-14(6-16(10)19(22)23)17-7-11-2-12(8-17)4-13(3-11)9-17/h5-6,11-13H,2-4,7-9H2,1H3
InChIKeyCDUWNPCKXAKVDB-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.28
Rot. Bonds3

About 1-(4-methyl-3,5-dinitrophenyl)adamantane

1-(4-methyl-3,5-dinitrophenyl)adamantane (PubChem CID 3889640) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(4-methyl-3,5-dinitrophenyl)adamantane.

Molecular Properties

Compound Name1-(4-methyl-3,5-dinitrophenyl)adamantane
PubChem CID3889640
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name1-(4-methyl-3,5-dinitrophenyl)adamantane
SMILESCc1c([N+](=O)[O-])cc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O4/c1-10-15(18(20)21)5-14(6-16(10)19(22)23)17-7-11-2-12(8-17)4-13(3-11)9-17/h5-6,11-13H,2-4,7-9H2,1H3
InChIKeyCDUWNPCKXAKVDB-UHFFFAOYSA-N
XLogP4.28
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,5-dinitrophenyl)adamantane?
The IUPAC name of 1-(4-methyl-3,5-dinitrophenyl)adamantane (CID 3889640) is 1-(4-methyl-3,5-dinitrophenyl)adamantane.
What is the SMILES notation for 1-(4-methyl-3,5-dinitrophenyl)adamantane?
The canonical SMILES for 1-(4-methyl-3,5-dinitrophenyl)adamantane is Cc1c([N+](=O)[O-])cc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3,5-dinitrophenyl)adamantane?
The InChIKey is CDUWNPCKXAKVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-15(18(20)21)5-14(6-16(10)19(22)23)17-7-11-2-12(8-17)4-13(3-11)9-17/h5-6,11-13H,2-4,7-9H2,1H3.
What are the key properties of 1-(4-methyl-3,5-dinitrophenyl)adamantane?
1-(4-methyl-3,5-dinitrophenyl)adamantane has a molecular weight of 316.36 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,5-dinitrophenyl)adamantane is sourced from PubChem (CID 3889640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).