3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole

C11H9N3O3 — CID 5303784

IUPAC3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
SMILESCc1noc(/C=C/c2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)5-4-9-3-2-6-12-7-9/h2-7H,1H3/b5-4+
InChIKeySRWLVUSPLVSADH-SNAWJCMRSA-N
MW231.21 g/mol
LogP2.46
Rot. Bonds3

About 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole

3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole (PubChem CID 5303784) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
PubChem CID5303784
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
SMILESCc1noc(/C=C/c2cccnc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)5-4-9-3-2-6-12-7-9/h2-7H,1H3/b5-4+
InChIKeySRWLVUSPLVSADH-SNAWJCMRSA-N
XLogP2.46
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole (CID 5303784) is 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole is Cc1noc(/C=C/c2cccnc2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole?
The InChIKey is SRWLVUSPLVSADH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)5-4-9-3-2-6-12-7-9/h2-7H,1H3/b5-4+.
What are the key properties of 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole?
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole has a molecular weight of 231.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole is sourced from PubChem (CID 5303784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).