methyl N-tert-butyl-N-(4-nitrophenyl)carbamate

C12H16N2O4 — CID 121230079

IUPACmethyl N-tert-butyl-N-(4-nitrophenyl)carbamate
SMILESCOC(=O)N(c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C12H16N2O4/c1-12(2,3)13(11(15)18-4)9-5-7-10(8-6-9)14(16)17/h5-8H,1-4H3
InChIKeyJXMPIAADWAEALA-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.97
Rot. Bonds2

About methyl N-tert-butyl-N-(4-nitrophenyl)carbamate

methyl N-tert-butyl-N-(4-nitrophenyl)carbamate (PubChem CID 121230079) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl N-tert-butyl-N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-(4-nitrophenyl)carbamate
PubChem CID121230079
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl N-tert-butyl-N-(4-nitrophenyl)carbamate
SMILESCOC(=O)N(c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C12H16N2O4/c1-12(2,3)13(11(15)18-4)9-5-7-10(8-6-9)14(16)17/h5-8H,1-4H3
InChIKeyJXMPIAADWAEALA-UHFFFAOYSA-N
XLogP2.97
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.97
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

methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate
CID 174754917
N-(4-nitrophenyl)-N-(trifluoromethyl)acetamide
CID 56945017
N-tert-butyl-N-chloro-4-nitroaniline
CID 134996236
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
(N-tert-butyl-4-nitroanilino)-hydroxy-hydroxyiminoazanium
CID 137083392
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
tert-butyl-(3,5-dinitrophenyl)carbamic acid
CID 118482624
methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate
CID 101414310

Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-(4-nitrophenyl)carbamate?
The IUPAC name of methyl N-tert-butyl-N-(4-nitrophenyl)carbamate (CID 121230079) is methyl N-tert-butyl-N-(4-nitrophenyl)carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-(4-nitrophenyl)carbamate?
The canonical SMILES for methyl N-tert-butyl-N-(4-nitrophenyl)carbamate is COC(=O)N(c1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-(4-nitrophenyl)carbamate?
The InChIKey is JXMPIAADWAEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)13(11(15)18-4)9-5-7-10(8-6-9)14(16)17/h5-8H,1-4H3.
What are the key properties of methyl N-tert-butyl-N-(4-nitrophenyl)carbamate?
methyl N-tert-butyl-N-(4-nitrophenyl)carbamate has a molecular weight of 252.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 121230079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).