(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate

C12H12N4O4 — CID 155292894

IUPAC(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESO=C(NCCc1cnc[nH]1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O4/c17-12(14-6-5-9-7-13-8-15-9)20-11-3-1-10(2-4-11)16(18)19/h1-4,7-8H,5-6H2,(H,13,15)(H,14,17)
InChIKeyTUGUKPAIWYQEBK-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.65
Rot. Bonds5

About (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate

(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate (PubChem CID 155292894) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
PubChem CID155292894
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate
SMILESO=C(NCCc1cnc[nH]1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O4/c17-12(14-6-5-9-7-13-8-15-9)20-11-3-1-10(2-4-11)16(18)19/h1-4,7-8H,5-6H2,(H,13,15)(H,14,17)
InChIKeyTUGUKPAIWYQEBK-UHFFFAOYSA-N
XLogP1.65
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
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-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
2-(1H-imidazol-5-yl)ethylurea
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N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
CID 107123230
5-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236539
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
(4-nitrophenyl) N-[(4-iodophenyl)methyl]carbamate
CID 139535288

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate (CID 155292894) is (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate is O=C(NCCc1cnc[nH]1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
The InChIKey is TUGUKPAIWYQEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-12(14-6-5-9-7-13-8-15-9)20-11-3-1-10(2-4-11)16(18)19/h1-4,7-8H,5-6H2,(H,13,15)(H,14,17).
What are the key properties of (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate?
(4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate has a molecular weight of 276.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[2-(1H-imidazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 155292894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).