(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

C17H19N4O4+ — CID 9255492

IUPAC(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H18N4O4/c1-25-16-3-2-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-6-18-7-5-13/h2-7,12H,8-11H2,1H3/p+1
InChIKeyKYENOMIHYYGJIN-UHFFFAOYSA-O
MW343.36 g/mol
LogP1.38
Rot. Bonds4

About (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone (PubChem CID 9255492) has the molecular formula C17H19N4O4+ and a molecular weight of 343.36 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
PubChem CID9255492
Molecular FormulaC17H19N4O4+
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H18N4O4/c1-25-16-3-2-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-6-18-7-5-13/h2-7,12H,8-11H2,1H3/p+1
InChIKeyKYENOMIHYYGJIN-UHFFFAOYSA-O
XLogP1.38
TPSA90.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.38
H-Bond Donors ≤ 50
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

1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 55955454
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
1-(2-methoxy-5-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338263
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone (CID 9255492) is (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
The InChIKey is KYENOMIHYYGJIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O4/c1-25-16-3-2-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-6-18-7-5-13/h2-7,12H,8-11H2,1H3/p+1.
What are the key properties of (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone?
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone has a molecular weight of 343.36 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 9255492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).