1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol

C21H23NO3 — CID 163449122

IUPAC1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol
SMILESCCC(C)(Cc1ccc([N+](=O)[O-])cc1)C1=C(O)C=CC2C=CC=CC12
InChIInChI=1S/C21H23NO3/c1-3-21(2,14-15-8-11-17(12-9-15)22(24)25)20-18-7-5-4-6-16(18)10-13-19(20)23/h4-13,16,18,23H,3,14H2,1-2H3
InChIKeyBFBYBKOUFYEWAX-UHFFFAOYSA-N
MW337.42 g/mol
LogP5.29
Rot. Bonds5

About 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol

1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol (PubChem CID 163449122) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol
PubChem CID163449122
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol
SMILESCCC(C)(Cc1ccc([N+](=O)[O-])cc1)C1=C(O)C=CC2C=CC=CC12
InChIInChI=1S/C21H23NO3/c1-3-21(2,14-15-8-11-17(12-9-15)22(24)25)20-18-7-5-4-6-16(18)10-13-19(20)23/h4-13,16,18,23H,3,14H2,1-2H3
InChIKeyBFBYBKOUFYEWAX-UHFFFAOYSA-N
XLogP5.29
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 55.29
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

1-tert-Butyl-4-nitrobenzene
CID 76773
1-Nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylmethyl)-benzene
CID 10423330
4,6,6-Trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
CID 10517398
2-Methyl-1-nitro-4-(4,6,6-trimethyl-2-methylene-cyclohex-3-enylmethyl)-benzene
CID 10827013
(1e,4e)-1-(4-Nitrophenyl)-5-(2,6,6-trimethylcyclohex-1-enyl)-penta-1,4-dien-3-one
CID 14396294
1-Nitro-4-(tert-pentyl)benzene
CID 138713
1,1'-Biphenyl, 4-(1,1-dimethylethyl)-4'-nitro-
CID 3025979
(E)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
CID 13110965
(E)-4-(4-nitrophenyl)but-3-en-2-ol
CID 10910391
1-[(2R)-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 59667497
1-[1-Fluoro-2-(fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 59667843
1-[2-(Fluoromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 59667970

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol?
The IUPAC name of 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol (CID 163449122) is 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol.
What is the SMILES notation for 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol?
The canonical SMILES for 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol is CCC(C)(Cc1ccc([N+](=O)[O-])cc1)C1=C(O)C=CC2C=CC=CC12.
What is the InChIKey of 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol?
The InChIKey is BFBYBKOUFYEWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-21(2,14-15-8-11-17(12-9-15)22(24)25)20-18-7-5-4-6-16(18)10-13-19(20)23/h4-13,16,18,23H,3,14H2,1-2H3.
What are the key properties of 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol?
1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol has a molecular weight of 337.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol is sourced from PubChem (CID 163449122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).