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

C13H18N2O5 — CID 23330309

IUPAC2-(diethylamino)ethyl (4-nitrophenyl) carbonate
SMILESCCN(CC)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-3-14(4-2)9-10-19-13(16)20-12-7-5-11(6-8-12)15(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyFZTKWCMNEVHJFM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.45
Rot. Bonds7

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

2-(diethylamino)ethyl (4-nitrophenyl) carbonate (PubChem CID 23330309) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (4-nitrophenyl) carbonate
PubChem CID23330309
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(diethylamino)ethyl (4-nitrophenyl) carbonate
SMILESCCN(CC)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5/c1-3-14(4-2)9-10-19-13(16)20-12-7-5-11(6-8-12)15(17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyFZTKWCMNEVHJFM-UHFFFAOYSA-N
XLogP2.45
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

decyl (4-nitrophenyl) carbonate
CID 139808256
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
N,N-diethyl-3-(4-nitrophenoxy)propan-1-amine;hydrochloride
CID 19863387
2-[[2-methyl-4-[methyl(propanoyl)amino]butan-2-yl]-propanoylamino]ethyl (4-nitrophenyl) carbonate
CID 145466867
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 2-(diethylamino)ethyl (4-nitrophenyl) carbonate (CID 23330309) is 2-(diethylamino)ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 2-(diethylamino)ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 2-(diethylamino)ethyl (4-nitrophenyl) carbonate is CCN(CC)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(diethylamino)ethyl (4-nitrophenyl) carbonate?
The InChIKey is FZTKWCMNEVHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-14(4-2)9-10-19-13(16)20-12-7-5-11(6-8-12)15(17)18/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl (4-nitrophenyl) carbonate?
2-(diethylamino)ethyl (4-nitrophenyl) carbonate has a molecular weight of 282.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 23330309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).