3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate

C14H17N3O6 — CID 174187756

IUPAC3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate
SMILESO=C(Nc1ccccc1[N+](=O)[O-])OCC=C[N+]1([O-])CCOCC1
InChIInChI=1S/C14H17N3O6/c18-14(15-12-4-1-2-5-13(12)16(19)20)23-9-3-6-17(21)7-10-22-11-8-17/h1-6H,7-11H2,(H,15,18)
InChIKeyFFQFOKCZUNTEMX-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.00
Rot. Bonds5

About 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate

3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate (PubChem CID 174187756) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate.

Molecular Properties

Compound Name3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate
PubChem CID174187756
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate
SMILESO=C(Nc1ccccc1[N+](=O)[O-])OCC=C[N+]1([O-])CCOCC1
InChIInChI=1S/C14H17N3O6/c18-14(15-12-4-1-2-5-13(12)16(19)20)23-9-3-6-17(21)7-10-22-11-8-17/h1-6H,7-11H2,(H,15,18)
InChIKeyFFQFOKCZUNTEMX-UHFFFAOYSA-N
XLogP2.00
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
N-cyclohexyl-N-[(E)-3-[(2-nitrophenyl)carbamoyloxy]prop-1-enyl]cyclohexanamine oxide
CID 171059116
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
CID 6185348
ethyl N-(2-morpholin-4-yl-3-nitrophenyl)carbamate
CID 68819492
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
1-(2-nitrophenyl)-3-sulfonylurea
CID 87460922
N-(3-morpholin-4-ylpropyl)-N'-(2-nitrophenyl)oxamide
CID 7585342
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
propyl N-(2-nitroanilino)carbamate
CID 68978781

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate?
The IUPAC name of 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate (CID 174187756) is 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate.
What is the SMILES notation for 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate?
The canonical SMILES for 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate is O=C(Nc1ccccc1[N+](=O)[O-])OCC=C[N+]1([O-])CCOCC1.
What is the InChIKey of 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate?
The InChIKey is FFQFOKCZUNTEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c18-14(15-12-4-1-2-5-13(12)16(19)20)23-9-3-6-17(21)7-10-22-11-8-17/h1-6H,7-11H2,(H,15,18).
What are the key properties of 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate?
3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate has a molecular weight of 323.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxidomorpholin-4-ium-4-yl)prop-2-enyl N-(2-nitrophenyl)carbamate is sourced from PubChem (CID 174187756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).