[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C16H17N3O4 — CID 168527760

IUPAC[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3ccco3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H17N3O4/c1-17-6-8-18(9-7-17)16(20)12-4-5-13(14(11-12)19(21)22)15-3-2-10-23-15/h2-5,10-11H,6-9H2,1H3
InChIKeyVOWSLARNGJDMSO-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.24
Rot. Bonds3

About [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 168527760) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID168527760
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3ccco3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H17N3O4/c1-17-6-8-18(9-7-17)16(20)12-4-5-13(14(11-12)19(21)22)15-3-2-10-23-15/h2-5,10-11H,6-9H2,1H3
InChIKeyVOWSLARNGJDMSO-UHFFFAOYSA-N
XLogP2.24
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.24
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

(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 41233117
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752
4-(furan-2-yl)-3-nitrophenol
CID 168528827
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
CID 118286407
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 168527760) is [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3ccco3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VOWSLARNGJDMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-17-6-8-18(9-7-17)16(20)12-4-5-13(14(11-12)19(21)22)15-3-2-10-23-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 315.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 168527760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).