(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

C22H27N4O4+ — CID 7084934

IUPAC(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C)c1N1CC[NH+](CC[C@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIInChI=1S/C22H26N4O4/c1-15-4-3-5-16(2)21(15)25-12-10-24(11-13-25)9-8-19-22(27)23-18-7-6-17(26(28)29)14-20(18)30-19/h3-7,14,19H,8-13H2,1-2H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyOKCKWRUPHWZSTL-LJQANCHMSA-O
MW411.48 g/mol
LogP1.71
Rot. Bonds5

About (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one

(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 7084934) has the molecular formula C22H27N4O4+ and a molecular weight of 411.48 g/mol. Its IUPAC name is (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID7084934
Molecular FormulaC22H27N4O4+
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C)c1N1CC[NH+](CC[C@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1
InChIInChI=1S/C22H26N4O4/c1-15-4-3-5-16(2)21(15)25-12-10-24(11-13-25)9-8-19-22(27)23-18-7-6-17(26(28)29)14-20(18)30-19/h3-7,14,19H,8-13H2,1-2H3,(H,23,27)/p+1/t19-/m1/s1
InChIKeyOKCKWRUPHWZSTL-LJQANCHMSA-O
XLogP1.71
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.71
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
CID 3722645
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 170748803
CID 70102370
CID 70102370
1-(2,6-dimethylphenyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 2941993
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
CID 147160589
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one (CID 7084934) is (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is Cc1cccc(C)c1N1CC[NH+](CC[C@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1.
What is the InChIKey of (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is OKCKWRUPHWZSTL-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26N4O4/c1-15-4-3-5-16(2)21(15)25-12-10-24(11-13-25)9-8-19-22(27)23-18-7-6-17(26(28)29)14-20(18)30-19/h3-7,14,19H,8-13H2,1-2H3,(H,23,27)/p+1/t19-/m1/s1.
What are the key properties of (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one?
(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 411.48 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7084934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).