8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline

C19H16ClN5O4 — CID 2868660

IUPAC8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C19H16ClN5O4/c20-13-3-4-16(18(12-13)25(28)29)22-8-10-23(11-9-22)17-6-5-15(24(26)27)14-2-1-7-21-19(14)17/h1-7,12H,8-11H2
InChIKeyNHISFSJTHSCYFI-UHFFFAOYSA-N
MW413.82 g/mol
LogP4.03
Rot. Bonds4

About 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline

8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline (PubChem CID 2868660) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline.

Molecular Properties

Compound Name8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline
PubChem CID2868660
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C19H16ClN5O4/c20-13-3-4-16(18(12-13)25(28)29)22-8-10-23(11-9-22)17-6-5-15(24(26)27)14-2-1-7-21-19(14)17/h1-7,12H,8-11H2
InChIKeyNHISFSJTHSCYFI-UHFFFAOYSA-N
XLogP4.03
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline?
The IUPAC name of 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline (CID 2868660) is 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline.
What is the SMILES notation for 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline?
The canonical SMILES for 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline is O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline?
The InChIKey is NHISFSJTHSCYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c20-13-3-4-16(18(12-13)25(28)29)22-8-10-23(11-9-22)17-6-5-15(24(26)27)14-2-1-7-21-19(14)17/h1-7,12H,8-11H2.
What are the key properties of 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline?
8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline has a molecular weight of 413.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-5-nitroquinoline is sourced from PubChem (CID 2868660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).