2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal

C16H11BrN2O2 — CID 4569208

IUPAC2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal
SMILESO=CC(=CNc1ccccc1Br)c1nc2ccccc2o1
InChIInChI=1S/C16H11BrN2O2/c17-12-5-1-2-6-13(12)18-9-11(10-20)16-19-14-7-3-4-8-15(14)21-16/h1-10,18H
InChIKeyZVFVFGIOTGYAKY-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.24
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal

2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal (PubChem CID 4569208) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal
PubChem CID4569208
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal
SMILESO=CC(=CNc1ccccc1Br)c1nc2ccccc2o1
InChIInChI=1S/C16H11BrN2O2/c17-12-5-1-2-6-13(12)18-9-11(10-20)16-19-14-7-3-4-8-15(14)21-16/h1-10,18H
InChIKeyZVFVFGIOTGYAKY-UHFFFAOYSA-N
XLogP4.24
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal (CID 4569208) is 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal is O=CC(=CNc1ccccc1Br)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal?
The InChIKey is ZVFVFGIOTGYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-12-5-1-2-6-13(12)18-9-11(10-20)16-19-14-7-3-4-8-15(14)21-16/h1-10,18H.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal?
2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal has a molecular weight of 343.18 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(2-bromoanilino)prop-2-enal is sourced from PubChem (CID 4569208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).