2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal

C15H10ClN3O2 — CID 836439

IUPAC2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal
SMILESO=CC(=CNc1ccc(Cl)cn1)c1nc2ccccc2o1
InChIInChI=1S/C15H10ClN3O2/c16-11-5-6-14(18-8-11)17-7-10(9-20)15-19-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)
InChIKeySBZHSRVHNWQWKW-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.53
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal

2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal (PubChem CID 836439) has the molecular formula C15H10ClN3O2 and a molecular weight of 299.72 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal
PubChem CID836439
Molecular FormulaC15H10ClN3O2
Molecular Weight299.72 g/mol
Exact Mass299.05
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal
SMILESO=CC(=CNc1ccc(Cl)cn1)c1nc2ccccc2o1
InChIInChI=1S/C15H10ClN3O2/c16-11-5-6-14(18-8-11)17-7-10(9-20)15-19-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18)
InChIKeySBZHSRVHNWQWKW-UHFFFAOYSA-N
XLogP3.53
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-chloro-2-pyridinyl)amino]prop-2-enal?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal (CID 836439) is 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal is O=CC(=CNc1ccc(Cl)cn1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal?
The InChIKey is SBZHSRVHNWQWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2/c16-11-5-6-14(18-8-11)17-7-10(9-20)15-19-12-3-1-2-4-13(12)21-15/h1-9H,(H,17,18).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal?
2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal has a molecular weight of 299.72 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enal is sourced from PubChem (CID 836439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).