N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide

C21H13BrCl2N4O — CID 5034881

IUPACN'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide
SMILESO=C(NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1)c1ccccc1Cl
InChIInChI=1S/C21H13BrCl2N4O/c22-12-9-10-18-15(11-12)19(13-5-1-3-7-16(13)23)26-21(25-18)28-27-20(29)14-6-2-4-8-17(14)24/h1-11H,(H,27,29)(H,25,26,28)
InChIKeyHSZKFIYVFMBBHH-UHFFFAOYSA-N
MW488.17 g/mol
LogP6.12
Rot. Bonds4

About N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide

N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide (PubChem CID 5034881) has the molecular formula C21H13BrCl2N4O and a molecular weight of 488.17 g/mol. Its IUPAC name is N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide
PubChem CID5034881
Molecular FormulaC21H13BrCl2N4O
Molecular Weight488.17 g/mol
Exact Mass485.96
IUPAC NameN'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide
SMILESO=C(NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1)c1ccccc1Cl
InChIInChI=1S/C21H13BrCl2N4O/c22-12-9-10-18-15(11-12)19(13-5-1-3-7-16(13)23)26-21(25-18)28-27-20(29)14-6-2-4-8-17(14)24/h1-11H,(H,27,29)(H,25,26,28)
InChIKeyHSZKFIYVFMBBHH-UHFFFAOYSA-N
XLogP6.12
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.17
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide?
The IUPAC name of N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide (CID 5034881) is N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide?
The canonical SMILES for N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide is O=C(NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1)c1ccccc1Cl.
What is the InChIKey of N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide?
The InChIKey is HSZKFIYVFMBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrCl2N4O/c22-12-9-10-18-15(11-12)19(13-5-1-3-7-16(13)23)26-21(25-18)28-27-20(29)14-6-2-4-8-17(14)24/h1-11H,(H,27,29)(H,25,26,28).
What are the key properties of N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide?
N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide has a molecular weight of 488.17 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-bromo-4-(2-chlorophenyl)quinazolin-2-yl]-2-chlorobenzohydrazide is sourced from PubChem (CID 5034881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).