N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine

C15H19N5O2 — CID 11630824

IUPACN-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Nn3cccc3)c2)CC1
InChIInChI=1S/C15H19N5O2/c1-17-8-10-18(11-9-17)13-4-5-15(20(21)22)14(12-13)16-19-6-2-3-7-19/h2-7,12,16H,8-11H2,1H3
InChIKeyPNWSCBBGAAPCOT-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.02
Rot. Bonds4

About N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine

N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine (PubChem CID 11630824) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine
PubChem CID11630824
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Nn3cccc3)c2)CC1
InChIInChI=1S/C15H19N5O2/c1-17-8-10-18(11-9-17)13-4-5-15(20(21)22)14(12-13)16-19-6-2-3-7-19/h2-7,12,16H,8-11H2,1H3
InChIKeyPNWSCBBGAAPCOT-UHFFFAOYSA-N
XLogP2.02
TPSA66.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.02
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-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine (CID 11630824) is N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine is CN1CCN(c2ccc([N+](=O)[O-])c(Nn3cccc3)c2)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine?
The InChIKey is PNWSCBBGAAPCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-17-8-10-18(11-9-17)13-4-5-15(20(21)22)14(12-13)16-19-6-2-3-7-19/h2-7,12,16H,8-11H2,1H3.
What are the key properties of N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine?
N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine has a molecular weight of 301.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]pyrrol-1-amine is sourced from PubChem (CID 11630824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).