2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione

C22H19N5O7 — CID 142171356

IUPAC2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1O.O=Cc1ccccc1C(=O)NCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4.C8H5NO3/c19-10-11-4-1-2-5-12(11)13(20)15-6-3-8-17-9-7-16-14(17)18(21)22;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,20);1-4,12H
InChIKeyIGDUDSSQYBZJBN-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.10
Rot. Bonds7

About 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione

2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione (PubChem CID 142171356) has the molecular formula C22H19N5O7 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione
PubChem CID142171356
Molecular FormulaC22H19N5O7
Molecular Weight465.42 g/mol
Exact Mass465.13
IUPAC Name2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1O.O=Cc1ccccc1C(=O)NCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O4.C8H5NO3/c19-10-11-4-1-2-5-12(11)13(20)15-6-3-8-17-9-7-16-14(17)18(21)22;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,20);1-4,12H
InChIKeyIGDUDSSQYBZJBN-UHFFFAOYSA-N
XLogP2.10
TPSA164.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione?
The IUPAC name of 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione (CID 142171356) is 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione?
The canonical SMILES for 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1O.O=Cc1ccccc1C(=O)NCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione?
The InChIKey is IGDUDSSQYBZJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4.C8H5NO3/c19-10-11-4-1-2-5-12(11)13(20)15-6-3-8-17-9-7-16-14(17)18(21)22;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,20);1-4,12H.
What are the key properties of 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione?
2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione has a molecular weight of 465.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 142171356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).