3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one

C16H12ClN3O4 — CID 110884540

IUPAC3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CC(O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O4/c17-11-3-1-2-10(6-11)15(21)8-19-9-18-14-5-4-12(20(23)24)7-13(14)16(19)22/h1-7,9,15,21H,8H2
InChIKeyQXAGNQMHGXDGMO-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.69
Rot. Bonds4

About 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one

3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one (PubChem CID 110884540) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
PubChem CID110884540
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CC(O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O4/c17-11-3-1-2-10(6-11)15(21)8-19-9-18-14-5-4-12(20(23)24)7-13(14)16(19)22/h1-7,9,15,21H,8H2
InChIKeyQXAGNQMHGXDGMO-UHFFFAOYSA-N
XLogP2.69
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.69
H-Bond Donors ≤ 51
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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Related Compounds

3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
CID 51172578
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
7-chloro-3-(2-hydroxy-2-phenylethyl)quinazolin-4-one
CID 17407106
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 111476946
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(3-nitrophenyl)acetamide
CID 9355985

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one (CID 110884540) is 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1CC(O)c1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one?
The InChIKey is QXAGNQMHGXDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-11-3-1-2-10(6-11)15(21)8-19-9-18-14-5-4-12(20(23)24)7-13(14)16(19)22/h1-7,9,15,21H,8H2.
What are the key properties of 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one?
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one has a molecular weight of 345.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 110884540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).