2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole

C15H10N2O3 — CID 169354003

IUPAC2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3ccccc3o2)cc1N=C=O
InChIInChI=1S/C15H10N2O3/c1-19-13-7-6-10(8-12(13)16-9-18)15-17-11-4-2-3-5-14(11)20-15/h2-8H,1H3
InChIKeyRPUSMNSRMHENCG-UHFFFAOYSA-N
MW266.26 g/mol
LogP3.47
Rot. Bonds3

About 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole

2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole (PubChem CID 169354003) has the molecular formula C15H10N2O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole
PubChem CID169354003
Molecular FormulaC15H10N2O3
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Name2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3ccccc3o2)cc1N=C=O
InChIInChI=1S/C15H10N2O3/c1-19-13-7-6-10(8-12(13)16-9-18)15-17-11-4-2-3-5-14(11)20-15/h2-8H,1H3
InChIKeyRPUSMNSRMHENCG-UHFFFAOYSA-N
XLogP3.47
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]formamide
CID 168653266
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-4-bromophenol
CID 135610237
2-[[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]iminomethyl]-6-bromo-4-nitrophenol
CID 1125957
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methylbenzamide
CID 2995461
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxybenzamide
CID 3161340
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 1497032
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]thiophene-2-carboxamide
CID 1495772
N-[5-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-chloro-4-methoxybenzamide
CID 4510569
2-(3,5-diiodo-4-methoxyphenyl)-1,3-benzoxazole
CID 24773372
N'-[amino(methyl)amino]-2-[4-(1,3-benzoxazol-2-yl)-2-methoxyphenyl]ethanimidamide
CID 142250608

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole (CID 169354003) is 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole is COc1ccc(-c2nc3ccccc3o2)cc1N=C=O.
What is the InChIKey of 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole?
The InChIKey is RPUSMNSRMHENCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O3/c1-19-13-7-6-10(8-12(13)16-9-18)15-17-11-4-2-3-5-14(11)20-15/h2-8H,1H3.
What are the key properties of 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole?
2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole has a molecular weight of 266.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanato-4-methoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 169354003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).