2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine

C21H19N3O4 — CID 110533971

IUPAC2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine
SMILESCCOc1cc(C2=Nc3cccc4cccc(c34)N2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C21H19N3O4/c1-3-27-18-12-14(11-17(24(25)26)20(18)28-4-2)21-22-15-9-5-7-13-8-6-10-16(23-21)19(13)15/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyRRFQILQPLSFCHM-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.05
Rot. Bonds6

About 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine

2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine (PubChem CID 110533971) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine.

Molecular Properties

Compound Name2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine
PubChem CID110533971
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine
SMILESCCOc1cc(C2=Nc3cccc4cccc(c34)N2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C21H19N3O4/c1-3-27-18-12-14(11-17(24(25)26)20(18)28-4-2)21-22-15-9-5-7-13-8-6-10-16(23-21)19(13)15/h5-12H,3-4H2,1-2H3,(H,22,23)
InChIKeyRRFQILQPLSFCHM-UHFFFAOYSA-N
XLogP5.05
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxy-3,5-dimethoxyphenyl)-1H-perimidine
CID 110535961
2-(2-nitronaphthalen-1-yl)-1H-perimidine
CID 67733396
2-(3,4-diethoxy-5-nitrophenyl)-6-methyl-1H-benzimidazole
CID 110536461
2-(4-chlorophenyl)-1H-perimidine
CID 3272767
2-(3-chloro-4-methylphenyl)-1H-perimidine
CID 91675143
2-(3,4-diethoxy-5-nitrophenyl)-2,3-dihydro-1H-quinolin-4-one
CID 110535378
2-(3-ethoxy-4-methoxy-5-nitrophenyl)-5,6-dimethyl-1H-benzimidazole
CID 110536462
1-ethoxy-2-nitronaphthalene
CID 15811705
methyl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845500
6,7-diethoxy-4-nitro-1,3-benzothiazol-2-amine
CID 96710262
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine?
The IUPAC name of 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine (CID 110533971) is 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine.
What is the SMILES notation for 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine?
The canonical SMILES for 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine is CCOc1cc(C2=Nc3cccc4cccc(c34)N2)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine?
The InChIKey is RRFQILQPLSFCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-27-18-12-14(11-17(24(25)26)20(18)28-4-2)21-22-15-9-5-7-13-8-6-10-16(23-21)19(13)15/h5-12H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine?
2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine has a molecular weight of 377.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxy-5-nitrophenyl)-1H-perimidine is sourced from PubChem (CID 110533971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).