2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one

C20H14Cl2N6O3 — CID 135833340

IUPAC2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one
SMILESCc1cc(/C=C/c2ncc[nH]2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C20H14Cl2N6O3/c1-10-8-11(2-5-15-23-6-7-24-15)17-16(18(10)28(30)31)19(29)27-20(26-17)25-12-3-4-13(21)14(22)9-12/h2-9H,1H3,(H,23,24)(H2,25,26,27,29)/b5-2+
InChIKeyPNEWVJALNXKWNO-GORDUTHDSA-N
MW457.28 g/mol
LogP5.08
Rot. Bonds5

About 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one

2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one (PubChem CID 135833340) has the molecular formula C20H14Cl2N6O3 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one
PubChem CID135833340
Molecular FormulaC20H14Cl2N6O3
Molecular Weight457.28 g/mol
Exact Mass456.05
IUPAC Name2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one
SMILESCc1cc(/C=C/c2ncc[nH]2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1[N+](=O)[O-]
InChIInChI=1S/C20H14Cl2N6O3/c1-10-8-11(2-5-15-23-6-7-24-15)17-16(18(10)28(30)31)19(29)27-20(26-17)25-12-3-4-13(21)14(22)9-12/h2-9H,1H3,(H,23,24)(H2,25,26,27,29)/b5-2+
InChIKeyPNEWVJALNXKWNO-GORDUTHDSA-N
XLogP5.08
TPSA129.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one (CID 135833340) is 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one is Cc1cc(/C=C/c2ncc[nH]2)c2nc(Nc3ccc(Cl)c(Cl)c3)[nH]c(=O)c2c1[N+](=O)[O-].
What is the InChIKey of 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one?
The InChIKey is PNEWVJALNXKWNO-GORDUTHDSA-N. The full InChI is InChI=1S/C20H14Cl2N6O3/c1-10-8-11(2-5-15-23-6-7-24-15)17-16(18(10)28(30)31)19(29)27-20(26-17)25-12-3-4-13(21)14(22)9-12/h2-9H,1H3,(H,23,24)(H2,25,26,27,29)/b5-2+.
What are the key properties of 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one?
2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one has a molecular weight of 457.28 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-8-[(E)-2-(1H-imidazol-2-yl)ethenyl]-6-methyl-5-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135833340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).