3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one

C15H11N3O4 — CID 135472416

IUPAC3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1cccc(CO)c1
InChIInChI=1S/C15H11N3O4/c19-8-9-2-1-3-10(6-9)16-14-12-7-11(18(21)22)4-5-13(12)17-15(14)20/h1-7,19H,8H2,(H,16,17,20)
InChIKeyQEXXQXQOKDLQOY-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.16
Rot. Bonds3

About 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one

3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one (PubChem CID 135472416) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
PubChem CID135472416
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1cccc(CO)c1
InChIInChI=1S/C15H11N3O4/c19-8-9-2-1-3-10(6-9)16-14-12-7-11(18(21)22)4-5-13(12)17-15(14)20/h1-7,19H,8H2,(H,16,17,20)
InChIKeyQEXXQXQOKDLQOY-UHFFFAOYSA-N
XLogP2.16
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
3-[benzyl(phenyl)hydrazinylidene]-5-nitro-1H-indol-2-one
CID 135420626
3-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-nitro-1H-indol-2-one
CID 172639983
3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
CID 135412395
5,6-difluoro-3-(4-nitrophenyl)imino-1H-indol-2-one
CID 135981210
3-(2-hydroxy-5-nitrophenyl)imino-1H-indol-2-one
CID 135416717
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
4-[(5-nitro-2-oxo-1H-indol-3-ylidene)amino]-N-(4-sulfamoylphenyl)benzamide
CID 137226401
3-(2-methyl-4-nitrophenyl)imino-1H-indol-2-one
CID 135519848
3-butyl-1-methyl-1-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)amino]thiourea
CID 135838810
3-indazol-1-ylimino-5-nitro-1H-indol-2-one;hydrochloride
CID 154774436
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one?
The IUPAC name of 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one (CID 135472416) is 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/c1cccc(CO)c1.
What is the InChIKey of 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one?
The InChIKey is QEXXQXQOKDLQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-8-9-2-1-3-10(6-9)16-14-12-7-11(18(21)22)4-5-13(12)17-15(14)20/h1-7,19H,8H2,(H,16,17,20).
What are the key properties of 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one?
3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one has a molecular weight of 297.27 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)phenyl]imino-5-nitro-1H-indol-2-one is sourced from PubChem (CID 135472416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).