N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide

C17H12N4O6 — CID 135600649

IUPACN-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide
SMILESCC(=O)/N=N/C(=O)c1cccc(-n2c(O)c3ccc([N+](=O)[O-])cc3c2O)c1
InChIInChI=1S/C17H12N4O6/c1-9(22)18-19-15(23)10-3-2-4-11(7-10)20-16(24)13-6-5-12(21(26)27)8-14(13)17(20)25/h2-8,24-25H,1H3/b19-18+
InChIKeyWJPWDKFBJPBMCC-VHEBQXMUSA-N
MW368.31 g/mol
LogP3.09
Rot. Bonds3

About N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide

N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide (PubChem CID 135600649) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide
PubChem CID135600649
Molecular FormulaC17H12N4O6
Molecular Weight368.31 g/mol
Exact Mass368.08
IUPAC NameN-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide
SMILESCC(=O)/N=N/C(=O)c1cccc(-n2c(O)c3ccc([N+](=O)[O-])cc3c2O)c1
InChIInChI=1S/C17H12N4O6/c1-9(22)18-19-15(23)10-3-2-4-11(7-10)20-16(24)13-6-5-12(21(26)27)8-14(13)17(20)25/h2-8,24-25H,1H3/b19-18+
InChIKeyWJPWDKFBJPBMCC-VHEBQXMUSA-N
XLogP3.09
TPSA147.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
CID 135776331
N-[3-(1,3-dihydroxyisoindol-2-yl)benzoyl]iminonaphthalene-2-carboxamide
CID 154835094
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-methylbenzamide
CID 3870793
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
CID 1381534
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
CID 3490903
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 136863459
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670

Frequently Asked Questions

What is the IUPAC name of N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide?
The IUPAC name of N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide (CID 135600649) is N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide.
What is the SMILES notation for N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide?
The canonical SMILES for N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide is CC(=O)/N=N/C(=O)c1cccc(-n2c(O)c3ccc([N+](=O)[O-])cc3c2O)c1.
What is the InChIKey of N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide?
The InChIKey is WJPWDKFBJPBMCC-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H12N4O6/c1-9(22)18-19-15(23)10-3-2-4-11(7-10)20-16(24)13-6-5-12(21(26)27)8-14(13)17(20)25/h2-8,24-25H,1H3/b19-18+.
What are the key properties of N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide?
N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide has a molecular weight of 368.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide is sourced from PubChem (CID 135600649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).