2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde

C16H13NO2 — CID 82159693

IUPAC2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
SMILESCc1ccc(-c2nc3cc(C=O)ccc3o2)cc1C
InChIInChI=1S/C16H13NO2/c1-10-3-5-13(7-11(10)2)16-17-14-8-12(9-18)4-6-15(14)19-16/h3-9H,1-2H3
InChIKeyNHHPARJYZAWQPF-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.92
Rot. Bonds2

About 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde

2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde (PubChem CID 82159693) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
PubChem CID82159693
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
SMILESCc1ccc(-c2nc3cc(C=O)ccc3o2)cc1C
InChIInChI=1S/C16H13NO2/c1-10-3-5-13(7-11(10)2)16-17-14-8-12(9-18)4-6-15(14)19-16/h3-9H,1-2H3
InChIKeyNHHPARJYZAWQPF-UHFFFAOYSA-N
XLogP3.92
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013
2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carbaldehyde
CID 145125429
2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-benzoxazole
CID 17273976
2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158868
2-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]ethanamine
CID 82304478
2-(3,4-dimethylphenyl)-6-methyl-[1,3]oxazolo[4,5-f][1,3]benzoxazole
CID 20792473
1-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357631
2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241503
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 4590942
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
2-pyridin-2-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158867

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde (CID 82159693) is 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde is Cc1ccc(-c2nc3cc(C=O)ccc3o2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is NHHPARJYZAWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-10-3-5-13(7-11(10)2)16-17-14-8-12(9-18)4-6-15(14)19-16/h3-9H,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde?
2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 251.28 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 82159693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).