2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one

C18H18ClN3O3 — CID 46803666

IUPAC2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)CN1C(=O)c2ccccc2NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O3/c1-11(2)10-21-17(12-7-8-14(19)16(9-12)22(24)25)20-15-6-4-3-5-13(15)18(21)23/h3-9,11,17,20H,10H2,1-2H3
InChIKeyVKTJLXCASQXEJZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP4.47
Rot. Bonds4

About 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one

2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one (PubChem CID 46803666) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
PubChem CID46803666
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one
SMILESCC(C)CN1C(=O)c2ccccc2NC1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O3/c1-11(2)10-21-17(12-7-8-14(19)16(9-12)22(24)25)20-15-6-4-3-5-13(15)18(21)23/h3-9,11,17,20H,10H2,1-2H3
InChIKeyVKTJLXCASQXEJZ-UHFFFAOYSA-N
XLogP4.47
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one (CID 46803666) is 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one is CC(C)CN1C(=O)c2ccccc2NC1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is VKTJLXCASQXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-11(2)10-21-17(12-7-8-14(19)16(9-12)22(24)25)20-15-6-4-3-5-13(15)18(21)23/h3-9,11,17,20H,10H2,1-2H3.
What are the key properties of 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one?
2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 359.81 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrophenyl)-3-(2-methylpropyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 46803666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).