2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate

C12H14N2O8 — CID 123633058

IUPAC2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
SMILESNC(=O)OCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O8/c13-11(15)20-7-5-19-6-8-21-12(16)22-10-3-1-9(2-4-10)14(17)18/h1-4H,5-8H2,(H2,13,15)
InChIKeyMVHVZDVEZIOJAL-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.22
Rot. Bonds8

About 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate

2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate (PubChem CID 123633058) has the molecular formula C12H14N2O8 and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
PubChem CID123633058
Molecular FormulaC12H14N2O8
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
SMILESNC(=O)OCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O8/c13-11(15)20-7-5-19-6-8-21-12(16)22-10-3-1-9(2-4-10)14(17)18/h1-4H,5-8H2,(H2,13,15)
InChIKeyMVHVZDVEZIOJAL-UHFFFAOYSA-N
XLogP1.22
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
decyl (4-nitrophenyl) carbonate
CID 139808256
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
formaldehyde;2-[2-[(3E)-5-nitrohexa-1,3,5-trien-2-yl]peroxyethoxy]ethyl (4-nitrophenyl) carbonate
CID 142032361
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
CID 158534822
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate (CID 123633058) is 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate is NC(=O)OCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate?
The InChIKey is MVHVZDVEZIOJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8/c13-11(15)20-7-5-19-6-8-21-12(16)22-10-3-1-9(2-4-10)14(17)18/h1-4H,5-8H2,(H2,13,15).
What are the key properties of 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate?
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate has a molecular weight of 314.25 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 123633058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).