1-(4-methyl-3-nitrophenyl)adamantane

C17H21NO2 — CID 3090071

IUPAC1-(4-methyl-3-nitrophenyl)adamantane
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO2/c1-11-2-3-15(7-16(11)18(19)20)17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10H2,1H3
InChIKeyBFMKTCAZALKRLI-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.37
Rot. Bonds2

About 1-(4-methyl-3-nitrophenyl)adamantane

1-(4-methyl-3-nitrophenyl)adamantane (PubChem CID 3090071) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)adamantane.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)adamantane
PubChem CID3090071
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(4-methyl-3-nitrophenyl)adamantane
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO2/c1-11-2-3-15(7-16(11)18(19)20)17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10H2,1H3
InChIKeyBFMKTCAZALKRLI-UHFFFAOYSA-N
XLogP4.37
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958
3-Nitroperylene
CID 62743
Benzene, 1-methyl-4-(1-methylethyl)-2-nitro-
CID 70340
1-Nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylmethyl)-benzene
CID 10423330
2-Methyl-1-nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylmethyl)-benzene
CID 10827013
1-Nitrobenzo(e)pyrene
CID 114893
7-Nitrodibenz(a,h)anthracene
CID 148989
3,5-Diphenyl-4'-methyl-2-nitrobiphenyl
CID 4604748
4-Methyl-2-nitro-1-(propan-2-yl)benzene
CID 261822
2,5-Di-t-butylnitrobenzene
CID 137948
4-[3-(4-Nitrophenyl)-1-adamantyl]benzonitrile
CID 118727000

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)adamantane?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)adamantane (CID 3090071) is 1-(4-methyl-3-nitrophenyl)adamantane.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)adamantane?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)adamantane is Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)adamantane?
The InChIKey is BFMKTCAZALKRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-2-3-15(7-16(11)18(19)20)17-8-12-4-13(9-17)6-14(5-12)10-17/h2-3,7,12-14H,4-6,8-10H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)adamantane?
1-(4-methyl-3-nitrophenyl)adamantane has a molecular weight of 271.36 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)adamantane is sourced from PubChem (CID 3090071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).