N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide

C27H17N5O5 — CID 3094268

IUPACN-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(/N=N/c3ccccc3)cc1)C2=O
InChIInChI=1S/C27H17N5O5/c33-25(28-20-7-4-8-22(16-20)32(36)37)17-9-14-23-24(15-17)27(35)31(26(23)34)21-12-10-19(11-13-21)30-29-18-5-2-1-3-6-18/h1-16H,(H,28,33)/b30-29+
InChIKeyVQGQXSABHWMWQZ-QVIHXGFCSA-N
MW491.46 g/mol
LogP6.06
Rot. Bonds6

About N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide

N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide (PubChem CID 3094268) has the molecular formula C27H17N5O5 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
PubChem CID3094268
Molecular FormulaC27H17N5O5
Molecular Weight491.46 g/mol
Exact Mass491.12
IUPAC NameN-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(/N=N/c3ccccc3)cc1)C2=O
InChIInChI=1S/C27H17N5O5/c33-25(28-20-7-4-8-22(16-20)32(36)37)17-9-14-23-24(15-17)27(35)31(26(23)34)21-12-10-19(11-13-21)30-29-18-5-2-1-3-6-18/h1-16H,(H,28,33)/b30-29+
InChIKeyVQGQXSABHWMWQZ-QVIHXGFCSA-N
XLogP6.06
TPSA134.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 3351477
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide
CID 3315754
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-(3-iodophenyl)-2-[4-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3092324
N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
N-(4-methyl-1,3-thiazol-2-yl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 17361625
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3989944

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide (CID 3094268) is N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(/N=N/c3ccccc3)cc1)C2=O.
What is the InChIKey of N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide?
The InChIKey is VQGQXSABHWMWQZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H17N5O5/c33-25(28-20-7-4-8-22(16-20)32(36)37)17-9-14-23-24(15-17)27(35)31(26(23)34)21-12-10-19(11-13-21)30-29-18-5-2-1-3-6-18/h1-16H,(H,28,33)/b30-29+.
What are the key properties of N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide?
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide is sourced from PubChem (CID 3094268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).