3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one

C13H18N4O4 — CID 133447063

IUPAC3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESCN(C)CCNc1ccc([N+](=O)[O-])cc1N1CCOC1=O
InChIInChI=1S/C13H18N4O4/c1-15(2)6-5-14-11-4-3-10(17(19)20)9-12(11)16-7-8-21-13(16)18/h3-4,9,14H,5-8H2,1-2H3
InChIKeyOTBWDJSTGHYCOD-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.52
Rot. Bonds6

About 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one

3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one (PubChem CID 133447063) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
PubChem CID133447063
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
SMILESCN(C)CCNc1ccc([N+](=O)[O-])cc1N1CCOC1=O
InChIInChI=1S/C13H18N4O4/c1-15(2)6-5-14-11-4-3-10(17(19)20)9-12(11)16-7-8-21-13(16)18/h3-4,9,14H,5-8H2,1-2H3
InChIKeyOTBWDJSTGHYCOD-UHFFFAOYSA-N
XLogP1.52
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.52
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'}

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Related Compounds

3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one
CID 71998112
3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133320785
3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
CID 133380192
3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133319989
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
N',N'-dimethyl-N-(7-nitroquinolin-4-yl)ethane-1,2-diamine
CID 22252609
3-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133318497
N'-ethyl-N'-methyl-N-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 62640169
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one (CID 133447063) is 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one is CN(C)CCNc1ccc([N+](=O)[O-])cc1N1CCOC1=O.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
The InChIKey is OTBWDJSTGHYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-15(2)6-5-14-11-4-3-10(17(19)20)9-12(11)16-7-8-21-13(16)18/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one?
3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one has a molecular weight of 294.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133447063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).