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

C11H9N3O3 — CID 5303777

IUPAC3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole
SMILESCc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)6-5-9-4-2-3-7-12-9/h2-7H,1H3/b6-5+
InChIKeyKLRVKNBMJQMFMS-AATRIKPKSA-N
MW231.21 g/mol
LogP2.46
Rot. Bonds3

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

3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole (PubChem CID 5303777) 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-2-ylethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole
PubChem CID5303777
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole
SMILESCc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)6-5-9-4-2-3-7-12-9/h2-7H,1H3/b6-5+
InChIKeyKLRVKNBMJQMFMS-AATRIKPKSA-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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Related Compounds

3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
5-propyl-N-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 5307578
(1E,4E)-1-(5-methyl-1,2-oxazol-3-yl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145976878
2-(2-{4-Nitro-3-methyl-5-isoxazolyl}vinyl)-6-methylpyridine
CID 6036124
3-methyl-N-pyridin-3-yl-1,2-oxazole-5-carboxamide
CID 5309082
5-isopropyl-4-nitro-N-(pyridin-2-ylmethyl)isoxazole-3-carboxamide
CID 16188055
2-(5-Methyl-1,2-oxazol-3-yl)pyridine
CID 12848037
5-methyl-N-(3-pyridinyl)-3-isoxazolecarboxamide
CID 866472
5-methyl-4-nitro-N-(pyridin-2-ylmethyl)isoxazole-3-carboxamide
CID 16195280
(NE)-N-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine bromide
CID 45484595
N-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-3-carboxamide
CID 71935867
N-(3,5-dimethyl-1,2-oxazol-4-yl)pyridine-4-carboxamide
CID 71935868

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole?
The IUPAC name of 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole (CID 5303777) is 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole is Cc1noc(/C=C/c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole?
The InChIKey is KLRVKNBMJQMFMS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-8-11(14(15)16)10(17-13-8)6-5-9-4-2-3-7-12-9/h2-7H,1H3/b6-5+.
What are the key properties of 3-methyl-4-nitro-5-[(E)-2-pyridin-2-ylethenyl]-1,2-oxazole?
3-methyl-4-nitro-5-[(E)-2-pyridin-2-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-2-ylethenyl]-1,2-oxazole is sourced from PubChem (CID 5303777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).