4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline

C14H11IN2O2 — CID 102696756

IUPAC4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1ccc2oc(-c3cc(I)ccc3N)nc2c1
InChIInChI=1S/C14H11IN2O2/c1-18-9-3-5-13-12(7-9)17-14(19-13)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3
InChIKeyGNONOMVWBZHITL-UHFFFAOYSA-N
MW366.16 g/mol
LogP3.69
Rot. Bonds2

About 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline

4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline (PubChem CID 102696756) has the molecular formula C14H11IN2O2 and a molecular weight of 366.16 g/mol. Its IUPAC name is 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
PubChem CID102696756
Molecular FormulaC14H11IN2O2
Molecular Weight366.16 g/mol
Exact Mass365.99
IUPAC Name4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1ccc2oc(-c3cc(I)ccc3N)nc2c1
InChIInChI=1S/C14H11IN2O2/c1-18-9-3-5-13-12(7-9)17-14(19-13)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3
InChIKeyGNONOMVWBZHITL-UHFFFAOYSA-N
XLogP3.69
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102697020
5-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102696750
5-methoxy-2-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 115411925
2-(2-ethyl-4-methoxyphenyl)-5-methoxy-1,3-benzoxazole
CID 69363330
2-chloro-4-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50874432
5-methoxy-2-(2-methylphenyl)-1,3-benzoxazole
CID 95910994
4-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
2-(2,5-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 91684024
4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline
CID 17274141
2-bromo-5-methoxy-1,3-benzoxazole
CID 83382782
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline (CID 102696756) is 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline is COc1ccc2oc(-c3cc(I)ccc3N)nc2c1.
What is the InChIKey of 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
The InChIKey is GNONOMVWBZHITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O2/c1-18-9-3-5-13-12(7-9)17-14(19-13)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3.
What are the key properties of 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline?
4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline has a molecular weight of 366.16 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 102696756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).