4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline

C14H11BrN2O2 — CID 50849277

IUPAC4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1cc(Br)c2oc(-c3ccc(N)cc3)nc2c1
InChIInChI=1S/C14H11BrN2O2/c1-18-10-6-11(15)13-12(7-10)17-14(19-13)8-2-4-9(16)5-3-8/h2-7H,16H2,1H3
InChIKeyNIYICIAAPWBLQT-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.85
Rot. Bonds2

About 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline

4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline (PubChem CID 50849277) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
PubChem CID50849277
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1cc(Br)c2oc(-c3ccc(N)cc3)nc2c1
InChIInChI=1S/C14H11BrN2O2/c1-18-10-6-11(15)13-12(7-10)17-14(19-13)8-2-4-9(16)5-3-8/h2-7H,16H2,1H3
InChIKeyNIYICIAAPWBLQT-UHFFFAOYSA-N
XLogP3.85
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline (CID 50849277) is 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline is COc1cc(Br)c2oc(-c3ccc(N)cc3)nc2c1.
What is the InChIKey of 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline?
The InChIKey is NIYICIAAPWBLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-18-10-6-11(15)13-12(7-10)17-14(19-13)8-2-4-9(16)5-3-8/h2-7H,16H2,1H3.
What are the key properties of 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline?
4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline has a molecular weight of 319.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-5-methoxy-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 50849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).