methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate

C13H11N3O4 — CID 174754917

IUPACmethyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate
SMILESCOC(=O)N(c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4/c1-20-13(17)15(11-6-8-14-9-7-11)10-2-4-12(5-3-10)16(18)19/h2-9H,1H3
InChIKeyGBDXYNWODIJTHS-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.89
Rot. Bonds3

About methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate

methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate (PubChem CID 174754917) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Namemethyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate
PubChem CID174754917
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Namemethyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate
SMILESCOC(=O)N(c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4/c1-20-13(17)15(11-6-8-14-9-7-11)10-2-4-12(5-3-10)16(18)19/h2-9H,1H3
InChIKeyGBDXYNWODIJTHS-UHFFFAOYSA-N
XLogP2.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl N-tert-butyl-N-(4-nitrophenyl)carbamate
CID 121230079
4-nitropyridine;hydrate
CID 132647818
bis(4-nitrophenyl)carbamic acid
CID 20515803
N-butyl-N-(4-nitrophenyl)pyridin-4-amine
CID 125493735
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513
methyl 2-(N-methyl-4-nitroanilino)-3-oxobutanoate
CID 10880011
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
2-amino-N-methyl-5-nitro-N-pyridin-4-ylbenzamide
CID 106937177
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
methyl 4-[methyl-[4-[methyl-[4-[methyl-(4-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 132533381
N-(4-nitrophenyl)-N-trimethylsilylacetamide
CID 172736262

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate?
The IUPAC name of methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate (CID 174754917) is methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate.
What is the SMILES notation for methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate?
The canonical SMILES for methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate is COC(=O)N(c1ccncc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate?
The InChIKey is GBDXYNWODIJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-20-13(17)15(11-6-8-14-9-7-11)10-2-4-12(5-3-10)16(18)19/h2-9H,1H3.
What are the key properties of methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate?
methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate has a molecular weight of 273.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-nitrophenyl)-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 174754917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).