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

C17H13N3O2 — CID 727031

IUPAC2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine
SMILESO=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C17H13N3O2/c21-20(22)13-7-1-6-12(10-13)17-18-14-8-2-4-11-5-3-9-15(19-17)16(11)14/h1-10,17-19H
InChIKeyBSUMEMPNPZHKGT-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.28
Rot. Bonds2

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

2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine (PubChem CID 727031) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine
PubChem CID727031
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine
SMILESO=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c34)N2)c1
InChIInChI=1S/C17H13N3O2/c21-20(22)13-7-1-6-12(10-13)17-18-14-8-2-4-11-5-3-9-15(19-17)16(11)14/h1-10,17-19H
InChIKeyBSUMEMPNPZHKGT-UHFFFAOYSA-N
XLogP4.28
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.28
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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Related Compounds

2,2-Dimethyl-2,3-dihydroperimidine
CID 72628
2-(2-nitrophenyl)-2,3-dihydro-1H-perimidine
CID 256654
2-p-Tolyl-2,3-dihydro-1H-perimidine
CID 727034
2-(3-methylphenyl)-2,3-dihydro-1H-perimidine
CID 761639
2-(4-fluorophenyl)-2,3-dihydro-1H-perimidine
CID 255084
2-(4-nitrophenyl)-2,3-dihydro-1H-perimidine
CID 668469
4-(2,3-dihydro-1H-perimidin-2-yl)-N,N-dimethylaniline
CID 256660
2-(4-chloro-3-nitrophenyl)-2,3-dihydro-1H-perimidine
CID 761628
1,3-dimethyl-6-nitro-2,3-dihydro-1H-perimidine
CID 3529948
2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-perimidine
CID 761633
Spiro[cyclohexane-1,2'(3'H)-[1H]perimidine]
CID 797247
4-(2,3-dihydro-1H-perimidin-2-yl)-N,N-diethylaniline
CID 2054978

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine?
The IUPAC name of 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine (CID 727031) is 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine.
What is the SMILES notation for 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine?
The canonical SMILES for 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine is O=[N+]([O-])c1cccc(C2Nc3cccc4cccc(c34)N2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine?
The InChIKey is BSUMEMPNPZHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-20(22)13-7-1-6-12(10-13)17-18-14-8-2-4-11-5-3-9-15(19-17)16(11)14/h1-10,17-19H.
What are the key properties of 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine?
2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine has a molecular weight of 291.31 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2,3-dihydro-1H-perimidine is sourced from PubChem (CID 727031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).