(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate

C13H11N3O4 — CID 67585482

IUPAC(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
SMILESO=C(Nc1cccnc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4/c17-13(15-11-2-1-7-14-8-11)20-9-10-3-5-12(6-4-10)16(18)19/h1-8H,9H2,(H,15,17)
InChIKeyCPANXHDMLZMENR-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.74
Rot. Bonds4

About (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate

(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate (PubChem CID 67585482) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
PubChem CID67585482
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
SMILESO=C(Nc1cccnc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O4/c17-13(15-11-2-1-7-14-8-11)20-9-10-3-5-12(6-4-10)16(18)19/h1-8H,9H2,(H,15,17)
InChIKeyCPANXHDMLZMENR-UHFFFAOYSA-N
XLogP2.74
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.74
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'}

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Related Compounds

(4-tert-butylphenyl)methyl N-pyridin-3-ylcarbamate
CID 1213745
(4-nitrophenyl)methyl N-(3-fluorophenyl)carbamate
CID 134125017
[2-[(2,2-dichloroacetyl)amino]-3-(4-nitrophenyl)-3-(pyridin-3-ylcarbamoyloxy)propyl] N-pyridin-3-ylcarbamate
CID 163355728
3-[(4-nitrophenyl)methyl]-N-pyridin-3-ylbenzamide
CID 70867896
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
2-(2,4-dinitrophenyl)-N-pyridin-3-ylacetamide
CID 4631764
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate (CID 67585482) is (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate is O=C(Nc1cccnc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate?
The InChIKey is CPANXHDMLZMENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(15-11-2-1-7-14-8-11)20-9-10-3-5-12(6-4-10)16(18)19/h1-8H,9H2,(H,15,17).
What are the key properties of (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate?
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate has a molecular weight of 273.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-pyridin-3-ylcarbamate is sourced from PubChem (CID 67585482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).