(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one

C19H14ClNO2 — CID 70430967

IUPAC(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESNc1ccc2c(=O)c3c(oc2c1)/C(=C/c1cccc(Cl)c1)CC3
InChIInChI=1S/C19H14ClNO2/c20-13-3-1-2-11(9-13)8-12-4-6-16-18(22)15-7-5-14(21)10-17(15)23-19(12)16/h1-3,5,7-10H,4,6,21H2/b12-8+
InChIKeyOEZPRJLRRGAREC-XYOKQWHBSA-N
MW323.78 g/mol
LogP4.52
Rot. Bonds1

About (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one

(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one (PubChem CID 70430967) has the molecular formula C19H14ClNO2 and a molecular weight of 323.78 g/mol. Its IUPAC name is (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one.

Molecular Properties

Compound Name(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
PubChem CID70430967
Molecular FormulaC19H14ClNO2
Molecular Weight323.78 g/mol
Exact Mass323.07
IUPAC Name(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESNc1ccc2c(=O)c3c(oc2c1)/C(=C/c1cccc(Cl)c1)CC3
InChIInChI=1S/C19H14ClNO2/c20-13-3-1-2-11(9-13)8-12-4-6-16-18(22)15-7-5-14(21)10-17(15)23-19(12)16/h1-3,5,7-10H,4,6,21H2/b12-8+
InChIKeyOEZPRJLRRGAREC-XYOKQWHBSA-N
XLogP4.52
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one?
The IUPAC name of (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one (CID 70430967) is (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one.
What is the SMILES notation for (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one?
The canonical SMILES for (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one is Nc1ccc2c(=O)c3c(oc2c1)/C(=C/c1cccc(Cl)c1)CC3.
What is the InChIKey of (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one?
The InChIKey is OEZPRJLRRGAREC-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H14ClNO2/c20-13-3-1-2-11(9-13)8-12-4-6-16-18(22)15-7-5-14(21)10-17(15)23-19(12)16/h1-3,5,7-10H,4,6,21H2/b12-8+.
What are the key properties of (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one?
(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one has a molecular weight of 323.78 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one is sourced from PubChem (CID 70430967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).