(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one

C21H16ClN3O4 — CID 9012114

About (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one

(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one (PubChem CID 9012114) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
• PubChem CID: 9012114
• Molecular Formula: C21H16ClN3O4
• Molecular Weight: 409.83 g/mol
• Exact Mass: 409.08
• IUPAC Name: (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one
• SMILES: O=C1c2ccccc2N[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)N1C1CC1
• InChI: InChI=1S/C21H16ClN3O4/c22-12-5-8-15(17(11-12)25(27)28)18-9-10-19(29-18)20-23-16-4-2-1-3-14(16)21(26)24(20)13-6-7-13/h1-5,8-11,13,20,23H,6-7H2/t20-/m1/s1
• InChIKey: LPTZUCNMPGLIKM-HXUWFJFHSA-N
• XLogP: 5.24
• TPSA: 88.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one (CID 9012114) is (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)N1C1CC1.

What is the InChIKey of (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one?

The InChIKey is LPTZUCNMPGLIKM-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-12-5-8-15(17(11-12)25(27)28)18-9-10-19(29-18)20-23-16-4-2-1-3-14(16)21(26)24(20)13-6-7-13/h1-5,8-11,13,20,23H,6-7H2/t20-/m1/s1.

What are the key properties of (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one?

(2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one has a molecular weight of 409.83 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-3-cyclopropyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9012114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).