2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

C16H12ClN3O2 — CID 19992373

IUPAC2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(-c4ccnc(Cl)c4)nc3cc21
InChIInChI=1S/C16H12ClN3O2/c1-16(2)9-6-11-12(7-10(9)20-15(16)21)22-14(19-11)8-3-4-18-13(17)5-8/h3-7H,1-2H3,(H,20,21)
InChIKeyXIBUGDAMYCESSK-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.77
Rot. Bonds1

About 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one

2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (PubChem CID 19992373) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
PubChem CID19992373
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one
SMILESCC1(C)C(=O)Nc2cc3oc(-c4ccnc(Cl)c4)nc3cc21
InChIInChI=1S/C16H12ClN3O2/c1-16(2)9-6-11-12(7-10(9)20-15(16)21)22-14(19-11)8-3-4-18-13(17)5-8/h3-7H,1-2H3,(H,20,21)
InChIKeyXIBUGDAMYCESSK-UHFFFAOYSA-N
XLogP3.77
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one (CID 19992373) is 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is CC1(C)C(=O)Nc2cc3oc(-c4ccnc(Cl)c4)nc3cc21.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
The InChIKey is XIBUGDAMYCESSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-16(2)9-6-11-12(7-10(9)20-15(16)21)22-14(19-11)8-3-4-18-13(17)5-8/h3-7H,1-2H3,(H,20,21).
What are the key properties of 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one?
2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one has a molecular weight of 313.74 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-7,7-dimethyl-5H-pyrrolo[3,2-f][1,3]benzoxazol-6-one is sourced from PubChem (CID 19992373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).