3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one

C17H14ClN3O5 — CID 17407448

IUPAC3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O5/c18-11-1-4-14(5-2-11)26-9-13(22)8-20-10-19-16-6-3-12(21(24)25)7-15(16)17(20)23/h1-7,10,13,22H,8-9H2
InChIKeyBEPPGMIHGHHBFY-UHFFFAOYSA-N
MW375.77 g/mol
LogP2.40
Rot. Bonds6

About 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one

3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one (PubChem CID 17407448) has the molecular formula C17H14ClN3O5 and a molecular weight of 375.77 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one
PubChem CID17407448
Molecular FormulaC17H14ClN3O5
Molecular Weight375.77 g/mol
Exact Mass375.06
IUPAC Name3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H14ClN3O5/c18-11-1-4-14(5-2-11)26-9-13(22)8-20-10-19-16-6-3-12(21(24)25)7-15(16)17(20)23/h1-7,10,13,22H,8-9H2
InChIKeyBEPPGMIHGHHBFY-UHFFFAOYSA-N
XLogP2.40
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.77
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one (CID 17407448) is 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The InChIKey is BEPPGMIHGHHBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5/c18-11-1-4-14(5-2-11)26-9-13(22)8-20-10-19-16-6-3-12(21(24)25)7-15(16)17(20)23/h1-7,10,13,22H,8-9H2.
What are the key properties of 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one?
3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one has a molecular weight of 375.77 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 17407448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).