1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol

C18H18N2O6 — CID 137364035

IUPAC1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
SMILESCC1(C)CC(C)(c2ccc(O)c([N+](=O)[O-])c2)c2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C18H18N2O6/c1-17(2)9-18(3,10-4-5-15(21)13(6-10)19(23)24)12-7-14(20(25)26)16(22)8-11(12)17/h4-8,21-22H,9H2,1-3H3
InChIKeySEQASCBWUPZQMY-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.90
Rot. Bonds3

About 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol

1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol (PubChem CID 137364035) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol.

Molecular Properties

Compound Name1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
PubChem CID137364035
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
SMILESCC1(C)CC(C)(c2ccc(O)c([N+](=O)[O-])c2)c2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C18H18N2O6/c1-17(2)9-18(3,10-4-5-15(21)13(6-10)19(23)24)12-7-14(20(25)26)16(22)8-11(12)17/h4-8,21-22H,9H2,1-3H3
InChIKeySEQASCBWUPZQMY-UHFFFAOYSA-N
XLogP3.90
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-nitro-4-[1,2,2,3,3,4,4,5-octafluoro-5-(4-hydroxy-3-nitrophenyl)cyclopentyl]phenol
CID 121234638
5-(2,3-dihydro-1H-inden-5-yl)-5-methyl-8-nitro-1,2,3,4-tetrahydro-3-benzazepin-7-ol
CID 139767842
4-(1,3,3-trimethyl-5-nitro-2H-inden-1-yl)aniline
CID 175049936
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
azane;2,4-dinitrophenol;hydrate
CID 174664401
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
3-(4-hydroxy-3,5-dimethylphenyl)-1,1,3,6-tetramethyl-2H-inden-5-ol
CID 139669315
1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol
CID 12555406
6-tert-butyl-3-(3-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
CID 139711661
(4-hydroxy-3-nitrophenyl)arsinic acid
CID 154085716
1,1,1',1'-tetramethyl-4,4'-dinitro-3,3'-spirobi[2H-indene]-5,5'-diol
CID 19356785
5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]
CID 141498547

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol?
The IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol (CID 137364035) is 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol.
What is the SMILES notation for 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol?
The canonical SMILES for 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol is CC1(C)CC(C)(c2ccc(O)c([N+](=O)[O-])c2)c2cc([N+](=O)[O-])c(O)cc21.
What is the InChIKey of 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol?
The InChIKey is SEQASCBWUPZQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-17(2)9-18(3,10-4-5-15(21)13(6-10)19(23)24)12-7-14(20(25)26)16(22)8-11(12)17/h4-8,21-22H,9H2,1-3H3.
What are the key properties of 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol?
1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol has a molecular weight of 358.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol is sourced from PubChem (CID 137364035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).