[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid

C18H20N2O5 — CID 90686642

IUPAC[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
SMILESCc1cc([N+](=O)[O-])ccc1Oc1ccc(CC(C)(C)NC(=O)O)cc1
InChIInChI=1S/C18H20N2O5/c1-12-10-14(20(23)24)6-9-16(12)25-15-7-4-13(5-8-15)11-18(2,3)19-17(21)22/h4-10,19H,11H2,1-3H3,(H,21,22)
InChIKeyJTAFPIMKKOETAY-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.28
Rot. Bonds6

About [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid

[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid (PubChem CID 90686642) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
PubChem CID90686642
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
SMILESCc1cc([N+](=O)[O-])ccc1Oc1ccc(CC(C)(C)NC(=O)O)cc1
InChIInChI=1S/C18H20N2O5/c1-12-10-14(20(23)24)6-9-16(12)25-15-7-4-13(5-8-15)11-18(2,3)19-17(21)22/h4-10,19H,11H2,1-3H3,(H,21,22)
InChIKeyJTAFPIMKKOETAY-UHFFFAOYSA-N
XLogP4.28
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
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

[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
[3-methyl-4-(4-nitrophenoxy)phenyl]carbamic acid
CID 69145418
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
1-(diethylamino)-3-[4-(2-methyl-4-nitrophenoxy)phenyl]urea
CID 69345061
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
N-[[4-(2-methyl-5-nitrophenoxy)phenyl]methyl]ethanamine
CID 61031171
[2-methyl-1-[3-[(3-nitrophenyl)diazenyl]phenyl]propan-2-yl]carbamic acid
CID 175514335
[5-(2-methyl-4-nitrophenoxy)-2-pyridinyl]methanol
CID 69259295

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid?
The IUPAC name of [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid (CID 90686642) is [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid is Cc1cc([N+](=O)[O-])ccc1Oc1ccc(CC(C)(C)NC(=O)O)cc1.
What is the InChIKey of [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid?
The InChIKey is JTAFPIMKKOETAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-10-14(20(23)24)6-9-16(12)25-15-7-4-13(5-8-15)11-18(2,3)19-17(21)22/h4-10,19H,11H2,1-3H3,(H,21,22).
What are the key properties of [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid?
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid has a molecular weight of 344.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 90686642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).