[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate

C18H20N2O5 — CID 141158275

IUPAC[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
SMILESCc1cc([N+](=O)[O-])ccc1Oc1cccc(OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H20N2O5/c1-12-10-13(20(22)23)8-9-16(12)24-14-6-5-7-15(11-14)25-17(21)19-18(2,3)4/h5-11H,1-4H3,(H,19,21)
InChIKeyGJXUXZOBAOOQLL-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.58
Rot. Bonds4

About [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate

[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate (PubChem CID 141158275) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
PubChem CID141158275
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
SMILESCc1cc([N+](=O)[O-])ccc1Oc1cccc(OC(=O)NC(C)(C)C)c1
InChIInChI=1S/C18H20N2O5/c1-12-10-13(20(22)23)8-9-16(12)24-14-6-5-7-15(11-14)25-17(21)19-18(2,3)4/h5-11H,1-4H3,(H,19,21)
InChIKeyGJXUXZOBAOOQLL-UHFFFAOYSA-N
XLogP4.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
1-[2-(3-methoxyphenoxy)-5-nitrophenyl]ethanone
CID 62873224
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene
CID 68669430

Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate (CID 141158275) is [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate is Cc1cc([N+](=O)[O-])ccc1Oc1cccc(OC(=O)NC(C)(C)C)c1.
What is the InChIKey of [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
The InChIKey is GJXUXZOBAOOQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-10-13(20(22)23)8-9-16(12)24-14-6-5-7-15(11-14)25-17(21)19-18(2,3)4/h5-11H,1-4H3,(H,19,21).
What are the key properties of [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate?
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate has a molecular weight of 344.37 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 141158275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).