1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol

C13H17NO3 — CID 12555406

IUPAC1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol
SMILESCC1(C)CC(C)(C)c2c1ccc(O)c2[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-12(2)7-13(3,4)10-8(12)5-6-9(15)11(10)14(16)17/h5-6,15H,7H2,1-4H3
InChIKeyRSAWWVDNYLBVNB-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.26
Rot. Bonds1

About 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol

1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol (PubChem CID 12555406) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol
PubChem CID12555406
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol
SMILESCC1(C)CC(C)(C)c2c1ccc(O)c2[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-12(2)7-13(3,4)10-8(12)5-6-9(15)11(10)14(16)17/h5-6,15H,7H2,1-4H3
InChIKeyRSAWWVDNYLBVNB-UHFFFAOYSA-N
XLogP3.26
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.26
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

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CID 19356785
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CID 4186256
1,1,4,4-tetramethyl-5,6-dinitro-2,3-dihydronaphthalene
CID 139709746
lead(2+);2-nitrobenzene-1,3-diol
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CID 150129256
1-(4-hydroxy-3-nitrophenyl)-1,3,3-trimethyl-6-nitro-2H-inden-5-ol
CID 137364035
methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
1-(3-hydroxy-2-nitrophenyl)propan-1-one
CID 21450264
4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 140896345
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
2,3-dinitrophenol;2,3,4-trinitrophenol
CID 88658203
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol?
The IUPAC name of 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol (CID 12555406) is 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol.
What is the SMILES notation for 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol?
The canonical SMILES for 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol is CC1(C)CC(C)(C)c2c1ccc(O)c2[N+](=O)[O-].
What is the InChIKey of 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol?
The InChIKey is RSAWWVDNYLBVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-12(2)7-13(3,4)10-8(12)5-6-9(15)11(10)14(16)17/h5-6,15H,7H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol?
1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol has a molecular weight of 235.28 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-4-nitro-2H-inden-5-ol is sourced from PubChem (CID 12555406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).