3-(4-methyl-3-nitrophenyl)adamantan-1-ol

C17H21NO3 — CID 2834345

IUPAC3-(4-methyl-3-nitrophenyl)adamantan-1-ol
SMILESCc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO3/c1-11-2-3-14(5-15(11)18(20)21)16-6-12-4-13(7-16)9-17(19,8-12)10-16/h2-3,5,12-13,19H,4,6-10H2,1H3
InChIKeyMUIITBPPNOOWNI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.49
Rot. Bonds2

About 3-(4-methyl-3-nitrophenyl)adamantan-1-ol

3-(4-methyl-3-nitrophenyl)adamantan-1-ol (PubChem CID 2834345) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)adamantan-1-ol.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)adamantan-1-ol
PubChem CID2834345
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-(4-methyl-3-nitrophenyl)adamantan-1-ol
SMILESCc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO3/c1-11-2-3-14(5-15(11)18(20)21)16-6-12-4-13(7-16)9-17(19,8-12)10-16/h2-3,5,12-13,19H,4,6-10H2,1H3
InChIKeyMUIITBPPNOOWNI-UHFFFAOYSA-N
XLogP3.49
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1R,2R,4aS,8aS)-1-[(E,3R)-3-hydroxy-3-methyl-5-(3-nitrophenyl)pent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735707
3-(4-Nitrophenyl)adamantan-1-ol
CID 2829879
1-(4-Methyl-3-nitrophenyl)adamantane
CID 3090071
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
3-[4-(3-Carboxy-5,7-dimethyladamantan-1-yl)-2-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid
CID 172994947
(5S,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 2133294
3-(4-Methyl-3,5-dinitrophenyl)-1-adamantanecarboxylic acid
CID 2843295
3,3'-(2,5-Dinitro-1,4-phenylene)di(1-adamantanol)
CID 2843351
3-{4-Methyl-3-[(E)-[(4-nitrophenyl)methylidene]amino]phenyl}adamantan-1-OL
CID 4652684
2-Nitro-4-(adamantyl-1)phenylcyclopropane
CID 622821
4-(4-Tert-butyl-3-nitrophenyl)-1-cyclohexylbutan-2-ol
CID 19966030
5-(3-Cyclohexyl-2-hydroxypropyl)-2-t-butyl-1-nitrobenzene
CID 19966070

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)adamantan-1-ol (CID 2834345) is 3-(4-methyl-3-nitrophenyl)adamantan-1-ol.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)adamantan-1-ol is Cc1ccc(C23CC4CC(CC(O)(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
The InChIKey is MUIITBPPNOOWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-2-3-14(5-15(11)18(20)21)16-6-12-4-13(7-16)9-17(19,8-12)10-16/h2-3,5,12-13,19H,4,6-10H2,1H3.
What are the key properties of 3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
3-(4-methyl-3-nitrophenyl)adamantan-1-ol has a molecular weight of 287.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenyl)adamantan-1-ol is sourced from PubChem (CID 2834345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).