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

C16H12ClN3O4 — CID 51172578

IUPAC3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CCOc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O4/c17-11-2-1-3-13(8-11)24-7-6-19-10-18-15-5-4-12(20(22)23)9-14(15)16(19)21/h1-5,8-10H,6-7H2
InChIKeyVTFKFXXPQHBBHT-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.04
Rot. Bonds5

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

3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one (PubChem CID 51172578) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
PubChem CID51172578
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CCOc1cccc(Cl)c1
InChIInChI=1S/C16H12ClN3O4/c17-11-2-1-3-13(8-11)24-7-6-19-10-18-15-5-4-12(20(22)23)9-14(15)16(19)21/h1-5,8-10H,6-7H2
InChIKeyVTFKFXXPQHBBHT-UHFFFAOYSA-N
XLogP3.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
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-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
6-chloro-3-[2-(4-ethoxyphenoxy)ethyl]quinazolin-4-one
CID 7587299
3-[2-(4-bromophenoxy)ethyl]-7-nitroquinazolin-4-one
CID 3646772
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one
CID 7568940
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-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one (CID 51172578) is 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1CCOc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one?
The InChIKey is VTFKFXXPQHBBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c17-11-2-1-3-13(8-11)24-7-6-19-10-18-15-5-4-12(20(22)23)9-14(15)16(19)21/h1-5,8-10H,6-7H2.
What are the key properties of 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one?
3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one has a molecular weight of 345.74 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 51172578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).