1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride

C12H14ClN3O2 — CID 18205089

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride
SMILESCc1noc(C)c1C[n+]1cccc(C(N)=O)c1.[Cl-]
InChIInChI=1S/C12H13N3O2.ClH/c1-8-11(9(2)17-14-8)7-15-5-3-4-10(6-15)12(13)16;/h3-6H,7H2,1-2H3,(H-,13,16);1H
InChIKeyCQFHZZUDRLHLJX-UHFFFAOYSA-N
MW267.72 g/mol
LogP-2.27
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 18205089) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride
PubChem CID18205089
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride
SMILESCc1noc(C)c1C[n+]1cccc(C(N)=O)c1.[Cl-]
InChIInChI=1S/C12H13N3O2.ClH/c1-8-11(9(2)17-14-8)7-15-5-3-4-10(6-15)12(13)16;/h3-6H,7H2,1-2H3,(H-,13,16);1H
InChIKeyCQFHZZUDRLHLJX-UHFFFAOYSA-N
XLogP-2.27
TPSA73.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzene-1,3-dicarboxamide
CID 28781635
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methylbenzamide
CID 47861733
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-hydroxybenzamide
CID 79241601
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
CID 82165506
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-hydrazinylpyridazine-3-carboxamide
CID 79237761
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 78989893
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-oxoethyl]benzamide
CID 47935404
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride (CID 18205089) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride is Cc1noc(C)c1C[n+]1cccc(C(N)=O)c1.[Cl-].
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is CQFHZZUDRLHLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.ClH/c1-8-11(9(2)17-14-8)7-15-5-3-4-10(6-15)12(13)16;/h3-6H,7H2,1-2H3,(H-,13,16);1H.
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 267.72 g/mol, XLogP of -2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 18205089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).