6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one

C20H20ClN3O5 — CID 133390582

IUPAC6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(N3CCCC(COc4ccccc4Cl)C3)cc2N1
InChIInChI=1S/C20H20ClN3O5/c21-14-5-1-2-6-18(14)28-11-13-4-3-7-23(10-13)16-8-15-19(9-17(16)24(26)27)29-12-20(25)22-15/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,22,25)
InChIKeyHSQBLCUVESVPHG-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.87
Rot. Bonds5

About 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one

6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 133390582) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID133390582
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(N3CCCC(COc4ccccc4Cl)C3)cc2N1
InChIInChI=1S/C20H20ClN3O5/c21-14-5-1-2-6-18(14)28-11-13-4-3-7-23(10-13)16-8-15-19(9-17(16)24(26)27)29-12-20(25)22-15/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,22,25)
InChIKeyHSQBLCUVESVPHG-UHFFFAOYSA-N
XLogP3.87
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 133390598
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
6-[(3R)-3-aminopiperidin-1-yl]-5-nitro-1,3-dihydroindol-2-one
CID 102986412
4-chloro-6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-2-methylpyrimidine
CID 133390644
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
6-(3-aminopropoxy)-7-nitro-4H-1,4-benzoxazin-3-one
CID 55065406
2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226665
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369
1-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
CID 43479138
6-[(3R)-3-aminopiperidin-1-yl]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 102986194
6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 133389563
2-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-4-methoxypyrimidine
CID 133390624

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 133390582) is 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])c(N3CCCC(COc4ccccc4Cl)C3)cc2N1.
What is the InChIKey of 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is HSQBLCUVESVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-14-5-1-2-6-18(14)28-11-13-4-3-7-23(10-13)16-8-15-19(9-17(16)24(26)27)29-12-20(25)22-15/h1-2,5-6,8-9,13H,3-4,7,10-12H2,(H,22,25).
What are the key properties of 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 417.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133390582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).