2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide

C22H15N3O5 — CID 17359672

IUPAC2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C22H15N3O5/c26-20(12-14-8-10-17(11-9-14)25(28)29)23-16-5-3-4-15(13-16)21-24-19-7-2-1-6-18(19)22(27)30-21/h1-11,13H,12H2,(H,23,26)
InChIKeyMSQLFWQNRSBNAO-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide

2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide (PubChem CID 17359672) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
PubChem CID17359672
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIInChI=1S/C22H15N3O5/c26-20(12-14-8-10-17(11-9-14)25(28)29)23-16-5-3-4-15(13-16)21-24-19-7-2-1-6-18(19)22(27)30-21/h1-11,13H,12H2,(H,23,26)
InChIKeyMSQLFWQNRSBNAO-UHFFFAOYSA-N
XLogP3.94
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.94
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

2-(4-bromophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 17359646
2-(4-nitrophenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013317
2-(2,6-dimethylphenoxy)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 1331226
N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 6496846
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 10982042
2-naphthalen-1-yl-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 17359810
N-[3-(1,3-benzoxazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3501966
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
CID 17380466
N-[3-(carbamoylamino)phenyl]-2-(4-nitrophenyl)acetamide
CID 34110855
2,4-dichloro-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 17296891
(2R)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]oxolane-2-carboxamide
CID 27234711

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide (CID 17359672) is 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1.
What is the InChIKey of 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide?
The InChIKey is MSQLFWQNRSBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c26-20(12-14-8-10-17(11-9-14)25(28)29)23-16-5-3-4-15(13-16)21-24-19-7-2-1-6-18(19)22(27)30-21/h1-11,13H,12H2,(H,23,26).
What are the key properties of 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide?
2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide has a molecular weight of 401.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[3-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide is sourced from PubChem (CID 17359672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).