2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione

C16H16N4O4 — CID 2836217

IUPAC2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
SMILESCc1nc([N+](=O)[O-])cn1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N4O4/c1-11-17-14(20(23)24)10-18(11)8-4-5-9-19-15(21)12-6-2-3-7-13(12)16(19)22/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyKGAXPRHNOOXWRS-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.18
Rot. Bonds6

About 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione

2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione (PubChem CID 2836217) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
PubChem CID2836217
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
SMILESCc1nc([N+](=O)[O-])cn1CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N4O4/c1-11-17-14(20(23)24)10-18(11)8-4-5-9-19-15(21)12-6-2-3-7-13(12)16(19)22/h2-3,6-7,10H,4-5,8-9H2,1H3
InChIKeyKGAXPRHNOOXWRS-UHFFFAOYSA-N
XLogP2.18
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl)phthalimide
CID 120116
2-(8-Imidazol-1-yl-octyl)-isoindole-1,3-dione
CID 13580028
2-(10-Imidazol-1-yl-decyl)-isoindole-1,3-dione
CID 13588977
2-(2-(1H-Imidazol-1-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 641836
2-(6-Imidazol-1-yl-hexyl)-isoindole-1,3-dione
CID 13580026
3-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 3145245
4-(1,3-dioxoisoindol-2-yl)-N-(3-imidazol-1-ylpropyl)butanamide
CID 4593448
2-(3-Imidazol-1-yl-propyl)-isoindole-1,3-dione
CID 2993632
2-[2-(2,4-Dimethyl-imidazol-1-yl)-1-methyl-2-oxo-ethyl]-isoindole-1,3-dione
CID 2869792
7-methyl-10-(1-methyl-5-nitroimidazol-2-yl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 145993926
2-[(3-Decyl-2-methylimidazol-1-ium-1-yl)methyl]isoindole-1,3-dione bromide
CID 168281004
2-[(3-Benzyl-2-methylimidazol-1-ium-1-yl)methyl]isoindole-1,3-dione bromide
CID 168296371

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione (CID 2836217) is 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione is Cc1nc([N+](=O)[O-])cn1CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is KGAXPRHNOOXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-11-17-14(20(23)24)10-18(11)8-4-5-9-19-15(21)12-6-2-3-7-13(12)16(19)22/h2-3,6-7,10H,4-5,8-9H2,1H3.
What are the key properties of 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione?
2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 328.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 2836217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).