1-(2-chloro-3,5-dinitrophenyl)adamantane

C16H17ClN2O4 — CID 630670

IUPAC1-(2-chloro-3,5-dinitrophenyl)adamantane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C16H17ClN2O4/c17-15-13(4-12(18(20)21)5-14(15)19(22)23)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11H,1-3,6-8H2
InChIKeyKZNKSWRPGRRDDF-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.62
Rot. Bonds3

About 1-(2-chloro-3,5-dinitrophenyl)adamantane

1-(2-chloro-3,5-dinitrophenyl)adamantane (PubChem CID 630670) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 1-(2-chloro-3,5-dinitrophenyl)adamantane.

Molecular Properties

Compound Name1-(2-chloro-3,5-dinitrophenyl)adamantane
PubChem CID630670
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name1-(2-chloro-3,5-dinitrophenyl)adamantane
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C16H17ClN2O4/c17-15-13(4-12(18(20)21)5-14(15)19(22)23)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11H,1-3,6-8H2
InChIKeyKZNKSWRPGRRDDF-UHFFFAOYSA-N
XLogP4.62
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.62
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-(2-chloro-3,5-dinitrophenyl)adamantane?
The IUPAC name of 1-(2-chloro-3,5-dinitrophenyl)adamantane (CID 630670) is 1-(2-chloro-3,5-dinitrophenyl)adamantane.
What is the SMILES notation for 1-(2-chloro-3,5-dinitrophenyl)adamantane?
The canonical SMILES for 1-(2-chloro-3,5-dinitrophenyl)adamantane is O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(2-chloro-3,5-dinitrophenyl)adamantane?
The InChIKey is KZNKSWRPGRRDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-15-13(4-12(18(20)21)5-14(15)19(22)23)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11H,1-3,6-8H2.
What are the key properties of 1-(2-chloro-3,5-dinitrophenyl)adamantane?
1-(2-chloro-3,5-dinitrophenyl)adamantane has a molecular weight of 336.78 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,5-dinitrophenyl)adamantane is sourced from PubChem (CID 630670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).