4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate

C18H20ClN3O4 — CID 6983014

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H20ClN3O4/c1-26-17-11-13(10-16(18(17)23)22(24)25)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)19/h2-5,10-11,23H,6-9,12H2,1H3
InChIKeyLPJDJXJLZAUXMT-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.24
Rot. Bonds5

About 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate

4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 6983014) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
PubChem CID6983014
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C18H20ClN3O4/c1-26-17-11-13(10-16(18(17)23)22(24)25)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)19/h2-5,10-11,23H,6-9,12H2,1H3
InChIKeyLPJDJXJLZAUXMT-UHFFFAOYSA-N
XLogP1.24
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.24
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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Related Compounds

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
CID 7439306
2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
CID 7445048
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-(2-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6936837
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
CID 7378017
1-(2-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6983091

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate (CID 6983014) is 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate is COc1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is LPJDJXJLZAUXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-26-17-11-13(10-16(18(17)23)22(24)25)12-20-6-8-21(9-7-20)15-5-3-2-4-14(15)19/h2-5,10-11,23H,6-9,12H2,1H3.
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate?
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 377.83 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 6983014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).