3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one

C8H9N5O4 — CID 21390831

IUPAC3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESCn1c([N+](=O)[O-])cnc1/C=N/N1CCOC1=O
InChIInChI=1S/C8H9N5O4/c1-11-6(9-5-7(11)13(15)16)4-10-12-2-3-17-8(12)14/h4-5H,2-3H2,1H3/b10-4+
InChIKeyRXMBPIHJAIRBBL-ONNFQVAWSA-N
MW239.19 g/mol
LogP0.11
Rot. Bonds3

About 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one

3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one (PubChem CID 21390831) has the molecular formula C8H9N5O4 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one
PubChem CID21390831
Molecular FormulaC8H9N5O4
Molecular Weight239.19 g/mol
Exact Mass239.07
IUPAC Name3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESCn1c([N+](=O)[O-])cnc1/C=N/N1CCOC1=O
InChIInChI=1S/C8H9N5O4/c1-11-6(9-5-7(11)13(15)16)4-10-12-2-3-17-8(12)14/h4-5H,2-3H2,1H3/b10-4+
InChIKeyRXMBPIHJAIRBBL-ONNFQVAWSA-N
XLogP0.11
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)imidazolidin-2-one
CID 57020947
(5E)-5-[(1-methyl-5-nitroimidazol-2-yl)methylidene]furan-2-one
CID 6440004
2-(cyclohexylidenemethyl)-1-methyl-5-nitroimidazole
CID 13419731
3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-ol
CID 131305697
5-[(2-oxo-1,3-oxazolidin-3-yl)iminomethyl]furan-2-carbaldehyde
CID 165352618
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
1-methyl-2-[(Z)-2-methyl-3-(1-nitrocyclohexyl)prop-1-enyl]-5-nitroimidazole
CID 177416909
2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole
CID 6444230
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
1,3-bis(2-chloroethyl)-2-[3-(1-methyl-5-nitroimidazol-2-yl)prop-2-enoxy]-1,3,2λ5-diazaphospholidine 2-oxide
CID 76794085
3-[(5-nitro-3H-furan-2-ylidene)amino]-1,3-oxazolidin-2-one
CID 154258459
1-methyl-5-nitro-2-(5-nitrofuran-2-yl)imidazole
CID 14469464

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one (CID 21390831) is 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one is Cn1c([N+](=O)[O-])cnc1/C=N/N1CCOC1=O.
What is the InChIKey of 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The InChIKey is RXMBPIHJAIRBBL-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9N5O4/c1-11-6(9-5-7(11)13(15)16)4-10-12-2-3-17-8(12)14/h4-5H,2-3H2,1H3/b10-4+.
What are the key properties of 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one has a molecular weight of 239.19 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(1-methyl-5-nitroimidazol-2-yl)methylideneamino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 21390831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).