2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione

C12H12N2O5 — CID 19593559

IUPAC2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
SMILESCC(O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H12N2O5/c1-7(15)4-5-13-11(16)9-3-2-8(14(18)19)6-10(9)12(13)17/h2-3,6-7,15H,4-5H2,1H3
InChIKeyVRZMFUACPFQSBV-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.96
Rot. Bonds4

About 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione

2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione (PubChem CID 19593559) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
PubChem CID19593559
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
SMILESCC(O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H12N2O5/c1-7(15)4-5-13-11(16)9-3-2-8(14(18)19)6-10(9)12(13)17/h2-3,6-7,15H,4-5H2,1H3
InChIKeyVRZMFUACPFQSBV-UHFFFAOYSA-N
XLogP0.96
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
2-(4-bromo-3-oxobutyl)-5-nitroisoindole-1,3-dione
CID 15939488
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione (CID 19593559) is 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione is CC(O)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione?
The InChIKey is VRZMFUACPFQSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7(15)4-5-13-11(16)9-3-2-8(14(18)19)6-10(9)12(13)17/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione?
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione has a molecular weight of 264.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 19593559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).