(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

C16H11N3O4 — CID 5400660

IUPAC(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4/c1-10-4-5-12(8-14(10)19(21)22)15-18-13(16(20)23-15)7-11-3-2-6-17-9-11/h2-9H,1H3/b13-7-
InChIKeyNNHQTSOGKHXVBF-QPEQYQDCSA-N
MW309.28 g/mol
LogP2.64
Rot. Bonds3

About (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one

(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 5400660) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
PubChem CID5400660
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O4/c1-10-4-5-12(8-14(10)19(21)22)15-18-13(16(20)23-15)7-11-3-2-6-17-9-11/h2-9H,1H3/b13-7-
InChIKeyNNHQTSOGKHXVBF-QPEQYQDCSA-N
XLogP2.64
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one (CID 5400660) is (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is NNHQTSOGKHXVBF-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11N3O4/c1-10-4-5-12(8-14(10)19(21)22)15-18-13(16(20)23-15)7-11-3-2-6-17-9-11/h2-9H,1H3/b13-7-.
What are the key properties of (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 309.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methyl-3-nitrophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 5400660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).