2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

C18H12Cl2N4O2 — CID 135454430

IUPAC2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2N4O2/c19-11-6-5-9(7-12(11)20)24-8-14(25)15(16(24)21)17-22-13-4-2-1-3-10(13)18(26)23-17/h1-7,21,25H,8H2,(H,22,23,26)/b21-16-
InChIKeyWMRUTVRPLZOQRQ-PGMHBOJBSA-N
MW387.23 g/mol
LogP4.00
Rot. Bonds2

About 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one

2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (PubChem CID 135454430) has the molecular formula C18H12Cl2N4O2 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
PubChem CID135454430
Molecular FormulaC18H12Cl2N4O2
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one
SMILES[H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H12Cl2N4O2/c19-11-6-5-9(7-12(11)20)24-8-14(25)15(16(24)21)17-22-13-4-2-1-3-10(13)18(26)23-17/h1-7,21,25H,8H2,(H,22,23,26)/b21-16-
InChIKeyWMRUTVRPLZOQRQ-PGMHBOJBSA-N
XLogP4.00
TPSA93.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one (CID 135454430) is 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is [H]/N=C1/C(c2nc3ccccc3c(=O)[nH]2)=C(O)CN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
The InChIKey is WMRUTVRPLZOQRQ-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2/c19-11-6-5-9(7-12(11)20)24-8-14(25)15(16(24)21)17-22-13-4-2-1-3-10(13)18(26)23-17/h1-7,21,25H,8H2,(H,22,23,26)/b21-16-.
What are the key properties of 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one?
2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one has a molecular weight of 387.23 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)-3-hydroxy-5-imino-2H-pyrrol-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 135454430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).