2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid

C19H19N3O7 — CID 16757183

IUPAC2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid
SMILESC[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1.O=C(O)C(=O)O
InChIInChI=1S/C17H17N3O3.C2H2O4/c1-12(17-18-9-10-19-17)23-16-8-3-2-7-15(16)13-5-4-6-14(11-13)20(21)22;3-1(4)2(5)6/h2-8,11-12H,9-10H2,1H3,(H,18,19);(H,3,4)(H,5,6)/t12-;/m0./s1
InChIKeyQEAVQZOJQONCSF-YDALLXLXSA-N
MW401.38 g/mol
LogP2.19
Rot. Bonds5

About 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid

2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid (PubChem CID 16757183) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid.

Molecular Properties

Compound Name2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid
PubChem CID16757183
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid
SMILESC[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1.O=C(O)C(=O)O
InChIInChI=1S/C17H17N3O3.C2H2O4/c1-12(17-18-9-10-19-17)23-16-8-3-2-7-15(16)13-5-4-6-14(11-13)20(21)22;3-1(4)2(5)6/h2-8,11-12H,9-10H2,1H3,(H,18,19);(H,3,4)(H,5,6)/t12-;/m0./s1
InChIKeyQEAVQZOJQONCSF-YDALLXLXSA-N
XLogP2.19
TPSA151.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
2-[3-(2-methoxyethoxy)-4-(3-nitrophenyl)naphthalen-2-yl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 18476254
4-(2-dodecan-4-yloxyphenyl)-2,6-bis(3-nitrophenyl)pyridine
CID 141380702
2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
CID 22083529
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
2-[7-(3-nitrophenyl)-2-benzofuran-1-yl]-4,5-dihydro-1H-imidazole
CID 57447537
formic acid;1-nitro-3-phenylbenzene
CID 158057338
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-fluoro-3-(3-nitrophenyl)pyridine
CID 125425503

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid?
The IUPAC name of 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid (CID 16757183) is 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid.
What is the SMILES notation for 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid?
The canonical SMILES for 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid is C[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid?
The InChIKey is QEAVQZOJQONCSF-YDALLXLXSA-N. The full InChI is InChI=1S/C17H17N3O3.C2H2O4/c1-12(17-18-9-10-19-17)23-16-8-3-2-7-15(16)13-5-4-6-14(11-13)20(21)22;3-1(4)2(5)6/h2-8,11-12H,9-10H2,1H3,(H,18,19);(H,3,4)(H,5,6)/t12-;/m0./s1.
What are the key properties of 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid?
2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid has a molecular weight of 401.38 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[2-(3-nitrophenyl)phenoxy]ethyl]-4,5-dihydro-1H-imidazole;oxalic acid is sourced from PubChem (CID 16757183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).