(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one

C16H8ClNO3 — CID 58218916

IUPAC(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one
SMILESO=C1C=Cc2nocc2/C1=C1/Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C16H8ClNO3/c17-9-1-2-10-8(5-9)6-11(16(10)20)15-12-7-21-18-13(12)3-4-14(15)19/h1-5,7H,6H2/b15-11+
InChIKeyLXYMNKHHYZWWEG-RVDMUPIBSA-N
MW297.70 g/mol
LogP3.12
Rot. Bonds

About (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one

(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one (PubChem CID 58218916) has the molecular formula C16H8ClNO3 and a molecular weight of 297.70 g/mol. Its IUPAC name is (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one
PubChem CID58218916
Molecular FormulaC16H8ClNO3
Molecular Weight297.70 g/mol
Exact Mass297.02
IUPAC Name(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one
SMILESO=C1C=Cc2nocc2/C1=C1/Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C16H8ClNO3/c17-9-1-2-10-8(5-9)6-11(16(10)20)15-12-7-21-18-13(12)3-4-14(15)19/h1-5,7H,6H2/b15-11+
InChIKeyLXYMNKHHYZWWEG-RVDMUPIBSA-N
XLogP3.12
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one?
The IUPAC name of (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one (CID 58218916) is (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one.
What is the SMILES notation for (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one?
The canonical SMILES for (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one is O=C1C=Cc2nocc2/C1=C1/Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one?
The InChIKey is LXYMNKHHYZWWEG-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H8ClNO3/c17-9-1-2-10-8(5-9)6-11(16(10)20)15-12-7-21-18-13(12)3-4-14(15)19/h1-5,7H,6H2/b15-11+.
What are the key properties of (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one?
(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one has a molecular weight of 297.70 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one is sourced from PubChem (CID 58218916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).