4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one

C16H12ClN3O5 — CID 3919056

IUPAC4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2N1
InChIInChI=1S/C16H12ClN3O5/c17-11-7-10(20(23)24)5-6-14(11)25-9-16(22)19-8-15(21)18-12-3-1-2-4-13(12)19/h1-7H,8-9H2,(H,18,21)
InChIKeyPXDSFWWYDRSESS-UHFFFAOYSA-N
MW361.74 g/mol
LogP2.61
Rot. Bonds4

About 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 3919056) has the molecular formula C16H12ClN3O5 and a molecular weight of 361.74 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID3919056
Molecular FormulaC16H12ClN3O5
Molecular Weight361.74 g/mol
Exact Mass361.05
IUPAC Name4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2N1
InChIInChI=1S/C16H12ClN3O5/c17-11-7-10(20(23)24)5-6-14(11)25-9-16(22)19-8-15(21)18-12-3-1-2-4-13(12)19/h1-7H,8-9H2,(H,18,21)
InChIKeyPXDSFWWYDRSESS-UHFFFAOYSA-N
XLogP2.61
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one (CID 3919056) is 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2N1.
What is the InChIKey of 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is PXDSFWWYDRSESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5/c17-11-7-10(20(23)24)5-6-14(11)25-9-16(22)19-8-15(21)18-12-3-1-2-4-13(12)19/h1-7H,8-9H2,(H,18,21).
What are the key properties of 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 361.74 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 3919056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).