2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

C19H10N2O6 — CID 3391184

IUPAC2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2[N+](=O)[O-])=NC1=Cc1coc2ccccc2c1=O
InChIInChI=1S/C19H10N2O6/c22-17-11(10-26-16-8-4-2-6-13(16)17)9-14-19(23)27-18(20-14)12-5-1-3-7-15(12)21(24)25/h1-10H
InChIKeyWHJJJXMCYUWVNI-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.05
Rot. Bonds3

About 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one

2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 3391184) has the molecular formula C19H10N2O6 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
PubChem CID3391184
Molecular FormulaC19H10N2O6
Molecular Weight362.30 g/mol
Exact Mass362.05
IUPAC Name2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2[N+](=O)[O-])=NC1=Cc1coc2ccccc2c1=O
InChIInChI=1S/C19H10N2O6/c22-17-11(10-26-16-8-4-2-6-13(16)17)9-14-19(23)27-18(20-14)12-5-1-3-7-15(12)21(24)25/h1-10H
InChIKeyWHJJJXMCYUWVNI-UHFFFAOYSA-N
XLogP3.05
TPSA112.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4203641
(4Z)-2-(4-chlorophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6523640
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
2-(4-methoxyphenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 5056371
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
(4E)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6990824
(4Z)-4-[(6-chloro-4-oxochromen-3-yl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 6139074
4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1326352
4-[(4-chlorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 704664
(4Z)-4-[(3-fluorophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 6306334
(4Z)-2-(2-nitrophenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 6307614
2-(5-bromo-3-pyridinyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 4083180

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one (CID 3391184) is 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2[N+](=O)[O-])=NC1=Cc1coc2ccccc2c1=O.
What is the InChIKey of 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is WHJJJXMCYUWVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O6/c22-17-11(10-26-16-8-4-2-6-13(16)17)9-14-19(23)27-18(20-14)12-5-1-3-7-15(12)21(24)25/h1-10H.
What are the key properties of 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one?
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 362.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3391184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).