1-tert-butyl-2-nitrobenzene;nitrous acid

C10H14N2O4 — CID 175422858

IUPAC1-tert-butyl-2-nitrobenzene;nitrous acid
SMILESCC(C)(C)c1ccccc1[N+](=O)[O-].O=NO
InChIInChI=1S/C10H13NO2.HNO2/c1-10(2,3)8-6-4-5-7-9(8)11(12)13;2-1-3/h4-7H,1-3H3;(H,2,3)
InChIKeyLFOSURGCLJIUGE-UHFFFAOYSA-N
MW226.23 g/mol
LogP3.03
Rot. Bonds1

About 1-tert-butyl-2-nitrobenzene;nitrous acid

1-tert-butyl-2-nitrobenzene;nitrous acid (PubChem CID 175422858) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-tert-butyl-2-nitrobenzene;nitrous acid.

Molecular Properties

Compound Name1-tert-butyl-2-nitrobenzene;nitrous acid
PubChem CID175422858
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name1-tert-butyl-2-nitrobenzene;nitrous acid
SMILESCC(C)(C)c1ccccc1[N+](=O)[O-].O=NO
InChIInChI=1S/C10H13NO2.HNO2/c1-10(2,3)8-6-4-5-7-9(8)11(12)13;2-1-3/h4-7H,1-3H3;(H,2,3)
InChIKeyLFOSURGCLJIUGE-UHFFFAOYSA-N
XLogP3.03
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 156700464
N-(2-tert-butylphenyl)-2-(2-nitrophenyl)acetamide
CID 35728569

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-nitrobenzene;nitrous acid?
The IUPAC name of 1-tert-butyl-2-nitrobenzene;nitrous acid (CID 175422858) is 1-tert-butyl-2-nitrobenzene;nitrous acid.
What is the SMILES notation for 1-tert-butyl-2-nitrobenzene;nitrous acid?
The canonical SMILES for 1-tert-butyl-2-nitrobenzene;nitrous acid is CC(C)(C)c1ccccc1[N+](=O)[O-].O=NO.
What is the InChIKey of 1-tert-butyl-2-nitrobenzene;nitrous acid?
The InChIKey is LFOSURGCLJIUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.HNO2/c1-10(2,3)8-6-4-5-7-9(8)11(12)13;2-1-3/h4-7H,1-3H3;(H,2,3).
What are the key properties of 1-tert-butyl-2-nitrobenzene;nitrous acid?
1-tert-butyl-2-nitrobenzene;nitrous acid has a molecular weight of 226.23 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-nitrobenzene;nitrous acid is sourced from PubChem (CID 175422858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).