2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene

C13H19NO3 — CID 144540108

IUPAC2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc([N+](=O)[O-])c(OC(C)(C)C)c1
InChIInChI=1S/C13H19NO3/c1-9(2)10-6-7-11(14(15)16)12(8-10)17-13(3,4)5/h6-9H,1-5H3
InChIKeyGJUUBTWKVLUXSZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.90
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene

2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene (PubChem CID 144540108) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
PubChem CID144540108
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene
SMILESCC(C)c1ccc([N+](=O)[O-])c(OC(C)(C)C)c1
InChIInChI=1S/C13H19NO3/c1-9(2)10-6-7-11(14(15)16)12(8-10)17-13(3,4)5/h6-9H,1-5H3
InChIKeyGJUUBTWKVLUXSZ-UHFFFAOYSA-N
XLogP3.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.90
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-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
(2-nitro-5-propan-2-ylphenyl) benzenesulfonate
CID 168729041
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
CID 158735382
CID 158735382
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
CID 168729144
2-hydroxy-2-[4-nitro-3-(trifluoromethoxy)phenyl]acetic acid
CID 134656054
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
1-(methoxymethyl)-2-nitro-4-propan-2-ylbenzene
CID 156841490
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene (CID 144540108) is 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene is CC(C)c1ccc([N+](=O)[O-])c(OC(C)(C)C)c1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene?
The InChIKey is GJUUBTWKVLUXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)10-6-7-11(14(15)16)12(8-10)17-13(3,4)5/h6-9H,1-5H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene?
2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene has a molecular weight of 237.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-1-nitro-4-propan-2-ylbenzene is sourced from PubChem (CID 144540108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).