(2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H18N4O3 — CID 878074

IUPAC(2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccn3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-13-14(5-4-6-15(13)21(23)24)17(22)20-11-9-19(10-12-20)16-7-2-3-8-18-16/h2-8H,9-12H2,1H3
InChIKeyCYVGLGSYKMJWOI-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.26
Rot. Bonds3

About (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 878074) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID878074
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(c3ccccn3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-13-14(5-4-6-15(13)21(23)24)17(22)20-11-9-19(10-12-20)16-7-2-3-8-18-16/h2-8H,9-12H2,1H3
InChIKeyCYVGLGSYKMJWOI-UHFFFAOYSA-N
XLogP2.26
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.26
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

2-Ethyl-9-methyl-13-[2-(2-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470736
2-[4-(4-Nitrobenzoyl)piperazin-1-yl]pyrimidine
CID 843085
1-(4-Methylbenzoyl)-4-(2-pyridinyl)piperazine
CID 706998
[1-(3-Nitro-2-pyridyl)-4-piperidyl](phenyl)methanone
CID 2740757
(2,4-Difluorophenyl)[1-(5-nitropyridin-2-yl)piperidin-4-yl]methanone
CID 2741548
2-Propyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 3593803
(2-Chloro-5-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 881100
(4-Methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(3,4-Dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 888130
(3,5-Dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 912542
4-methyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
CID 2768253
5-Nitro-2-(5-nitropyridin-2-yl)isoindole-1,3-dione
CID 2832509

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 878074) is (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(c3ccccn3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is CYVGLGSYKMJWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-13-14(5-4-6-15(13)21(23)24)17(22)20-11-9-19(10-12-20)16-7-2-3-8-18-16/h2-8H,9-12H2,1H3.
What are the key properties of (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 326.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 878074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).