4-tert-butyl-2-nitrophenolate

C10H12NO3- — CID 101202828

IUPAC4-tert-butyl-2-nitrophenolate
SMILESCC(C)(C)c1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3/p-1
InChIKeyIHGNADPMUSNTJW-UHFFFAOYSA-M
MW194.21 g/mol
LogP1.97
Rot. Bonds1

About 4-tert-butyl-2-nitrophenolate

4-tert-butyl-2-nitrophenolate (PubChem CID 101202828) has the molecular formula C10H12NO3- and a molecular weight of 194.21 g/mol. Its IUPAC name is 4-tert-butyl-2-nitrophenolate.

Molecular Properties

Compound Name4-tert-butyl-2-nitrophenolate
PubChem CID101202828
Molecular FormulaC10H12NO3-
Molecular Weight194.21 g/mol
Exact Mass194.08
IUPAC Name4-tert-butyl-2-nitrophenolate
SMILESCC(C)(C)c1ccc([O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3/p-1
InChIKeyIHGNADPMUSNTJW-UHFFFAOYSA-M
XLogP1.97
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
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

4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
4-methyl-2-nitrophenolate
CID 6989903
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
4-hydroxy-2-nitrophenolate
CID 36690956
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
4-[[(4-tert-butylbenzoyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 3383054

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-nitrophenolate?
The IUPAC name of 4-tert-butyl-2-nitrophenolate (CID 101202828) is 4-tert-butyl-2-nitrophenolate.
What is the SMILES notation for 4-tert-butyl-2-nitrophenolate?
The canonical SMILES for 4-tert-butyl-2-nitrophenolate is CC(C)(C)c1ccc([O-])c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-nitrophenolate?
The InChIKey is IHGNADPMUSNTJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)7-4-5-9(12)8(6-7)11(13)14/h4-6,12H,1-3H3/p-1.
What are the key properties of 4-tert-butyl-2-nitrophenolate?
4-tert-butyl-2-nitrophenolate has a molecular weight of 194.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-nitrophenolate is sourced from PubChem (CID 101202828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).