(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate

C13H16N4O7 — CID 155538355

IUPAC(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O7/c1-14(2)13(18)24-12-8-9(15-3-5-23-6-4-15)10(16(19)20)7-11(12)17(21)22/h7-8H,3-6H2,1-2H3
InChIKeyVILRWUXBWBLEHX-UHFFFAOYSA-N
MW340.29 g/mol
LogP1.40
Rot. Bonds4

About (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate

(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate (PubChem CID 155538355) has the molecular formula C13H16N4O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate
PubChem CID155538355
Molecular FormulaC13H16N4O7
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC Name(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O7/c1-14(2)13(18)24-12-8-9(15-3-5-23-6-4-15)10(16(19)20)7-11(12)17(21)22/h7-8H,3-6H2,1-2H3
InChIKeyVILRWUXBWBLEHX-UHFFFAOYSA-N
XLogP1.40
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate?
The IUPAC name of (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate (CID 155538355) is (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate.
What is the SMILES notation for (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate?
The canonical SMILES for (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate is CN(C)C(=O)Oc1cc(N2CCOCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate?
The InChIKey is VILRWUXBWBLEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O7/c1-14(2)13(18)24-12-8-9(15-3-5-23-6-4-15)10(16(19)20)7-11(12)17(21)22/h7-8H,3-6H2,1-2H3.
What are the key properties of (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate?
(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate has a molecular weight of 340.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate is sourced from PubChem (CID 155538355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).