2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione

C14H12N4O4 — CID 641838

IUPAC2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O4/c19-12-10-4-1-2-5-11(10)13(20)17(12)8-3-7-16-9-6-15-14(16)18(21)22/h1-2,4-6,9H,3,7-8H2
InChIKeyXJWYNAPKAMTPBY-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.48
Rot. Bonds5

About 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione

2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione (PubChem CID 641838) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
PubChem CID641838
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O4/c19-12-10-4-1-2-5-11(10)13(20)17(12)8-3-7-16-9-6-15-14(16)18(21)22/h1-2,4-6,9H,3,7-8H2
InChIKeyXJWYNAPKAMTPBY-UHFFFAOYSA-N
XLogP1.48
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[(2-nitroimidazol-1-yl)methyl]triazol-1-yl]propyl]isoindole-1,3-dione
CID 138967463
2-formyl-N-[3-(2-nitroimidazol-1-yl)propyl]benzamide;2-hydroxyisoindole-1,3-dione
CID 142171356
3-(2-nitroimidazol-1-yl)-N,N-bis(pyridin-2-ylmethyl)propan-1-amine
CID 122214824
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
CID 18356907
1-ethyl-2-nitroimidazole
CID 19802537
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(7-nitro-4-oxoquinazolin-3-yl)butyl]isoindole-1,3-dione
CID 4843689
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
5-[4-(2-nitroimidazol-1-yl)butyl]phenanthridin-5-ium
CID 10247093
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione (CID 641838) is 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is XJWYNAPKAMTPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4/c19-12-10-4-1-2-5-11(10)13(20)17(12)8-3-7-16-9-6-15-14(16)18(21)22/h1-2,4-6,9H,3,7-8H2.
What are the key properties of 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione?
2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 300.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-nitroimidazol-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 641838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).