2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine

C17H12ClN3O2 — CID 761637

IUPAC2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine
SMILESO=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C17H12ClN3O2/c18-13-8-7-11(21(22)23)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-20H
InChIKeyIIWIPLGHHRKVMX-UHFFFAOYSA-N
MW325.76 g/mol
LogP4.94
Rot. Bonds2

About 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine

2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine (PubChem CID 761637) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine
PubChem CID761637
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine
SMILESO=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C17H12ClN3O2/c18-13-8-7-11(21(22)23)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-20H
InChIKeyIIWIPLGHHRKVMX-UHFFFAOYSA-N
XLogP4.94
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'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 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine (CID 761637) is 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine is O=[N+]([O-])c1ccc(Cl)c(C2Nc3cccc4cccc(c34)N2)c1.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine?
The InChIKey is IIWIPLGHHRKVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-13-8-7-11(21(22)23)9-12(13)17-19-14-5-1-3-10-4-2-6-15(20-17)16(10)14/h1-9,17,19-20H.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine?
2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine has a molecular weight of 325.76 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 761637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).