2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene

C22H37NO4 — CID 139627495

IUPAC2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene
SMILESCC(C)(C)CC(C)(C)Oc1ccc(OC(C)(C)CC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H37NO4/c1-19(2,3)14-21(7,8)26-16-11-12-18(17(13-16)23(24)25)27-22(9,10)15-20(4,5)6/h11-13H,14-15H2,1-10H3
InChIKeyNDNXLLHPZSZLHQ-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.78
Rot. Bonds7

About 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene

2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene (PubChem CID 139627495) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene.

Molecular Properties

Compound Name2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene
PubChem CID139627495
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Name2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene
SMILESCC(C)(C)CC(C)(C)Oc1ccc(OC(C)(C)CC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H37NO4/c1-19(2,3)14-21(7,8)26-16-11-12-18(17(13-16)23(24)25)27-22(9,10)15-20(4,5)6/h11-13H,14-15H2,1-10H3
InChIKeyNDNXLLHPZSZLHQ-UHFFFAOYSA-N
XLogP6.78
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
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-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065
5-(2-methylbutan-2-yloxy)-2-nitrobenzonitrile
CID 113324293
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene
CID 161340579
ethyl 2,2-difluoro-2-(4-methoxy-3-nitrophenoxy)acetate
CID 103201519
[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
CID 58240518
[5-(4-amino-2-methylpentan-2-yl)oxy-2-nitrophenyl]methanol
CID 146342782
3-(4-methoxy-2-nitrophenoxy)-5-methylphenol
CID 107680500
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanal
CID 10683913

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene?
The IUPAC name of 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene (CID 139627495) is 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene.
What is the SMILES notation for 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene?
The canonical SMILES for 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene is CC(C)(C)CC(C)(C)Oc1ccc(OC(C)(C)CC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene?
The InChIKey is NDNXLLHPZSZLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-19(2,3)14-21(7,8)26-16-11-12-18(17(13-16)23(24)25)27-22(9,10)15-20(4,5)6/h11-13H,14-15H2,1-10H3.
What are the key properties of 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene?
2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene has a molecular weight of 379.54 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene is sourced from PubChem (CID 139627495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).