4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one

C16H13ClN2O2 — CID 43333513

IUPAC4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2ccc(CCl)cc2)c2ccccc2N1
InChIInChI=1S/C16H13ClN2O2/c17-9-11-5-7-12(8-6-11)16(21)19-10-15(20)18-13-3-1-2-4-14(13)19/h1-8H,9-10H2,(H,18,20)
InChIKeyIJXLIBBCRHKCOQ-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.02
Rot. Bonds2

About 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one

4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 43333513) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID43333513
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2ccc(CCl)cc2)c2ccccc2N1
InChIInChI=1S/C16H13ClN2O2/c17-9-11-5-7-12(8-6-11)16(21)19-10-15(20)18-13-3-1-2-4-14(13)19/h1-8H,9-10H2,(H,18,20)
InChIKeyIJXLIBBCRHKCOQ-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 43156396
1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
4-[4-(pyrrolidin-1-ylsulfonylmethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 92685302
4-(3,4-dihydroxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 103956224
4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863960
4-(3-chloro-4-methylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 63195251
4-(6-oxo-1H-pyridine-3-carbonyl)-1,3-dihydroquinoxalin-2-one;propane
CID 170568760
4-(4-bromo-3-chlorobenzoyl)-1,3-dihydroquinoxalin-2-one
CID 80948248
N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55798615
4-(methylsulfonylmethyl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]benzamide
CID 55751111
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863954
4-(5-ethylfuran-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 47170039

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one (CID 43333513) is 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)c2ccc(CCl)cc2)c2ccccc2N1.
What is the InChIKey of 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is IJXLIBBCRHKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-9-11-5-7-12(8-6-11)16(21)19-10-15(20)18-13-3-1-2-4-14(13)19/h1-8H,9-10H2,(H,18,20).
What are the key properties of 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one?
4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 300.75 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 43333513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).