N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C16H17ClN4O4 — CID 78772512

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C16H17ClN4O4/c1-19-6-8-20(9-7-19)13-3-2-11(17)10-12(13)18-16(22)14-4-5-15(25-14)21(23)24/h2-5,10H,6-9H2,1H3,(H,18,22)
InChIKeyGMYQJPVRAQZLPB-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.85
Rot. Bonds4

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 78772512) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID78772512
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C16H17ClN4O4/c1-19-6-8-20(9-7-19)13-3-2-11(17)10-12(13)18-16(22)14-4-5-15(25-14)21(23)24/h2-5,10H,6-9H2,1H3,(H,18,22)
InChIKeyGMYQJPVRAQZLPB-UHFFFAOYSA-N
XLogP2.85
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 78772512) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is GMYQJPVRAQZLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-19-6-8-20(9-7-19)13-3-2-11(17)10-12(13)18-16(22)14-4-5-15(25-14)21(23)24/h2-5,10H,6-9H2,1H3,(H,18,22).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 364.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 78772512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).