1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide

C19H16N4O6 — CID 135776331

IUPAC1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
SMILESCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cccc([N+](=O)[O-])c3)cc2c1O
InChIInChI=1S/C19H16N4O6/c1-2-8-22-18(26)14-7-6-12(10-15(14)19(22)27)17(25)21-20-16(24)11-4-3-5-13(9-11)23(28)29/h3-7,9-10,26-27H,2,8H2,1H3/b21-20+
InChIKeyHJGCFRPGPNEQIN-QZQOTICOSA-N
MW396.36 g/mol
LogP3.80
Rot. Bonds5

About 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide

1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide (PubChem CID 135776331) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide.

Molecular Properties

Compound Name1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
PubChem CID135776331
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
SMILESCCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cccc([N+](=O)[O-])c3)cc2c1O
InChIInChI=1S/C19H16N4O6/c1-2-8-22-18(26)14-7-6-12(10-15(14)19(22)27)17(25)21-20-16(24)11-4-3-5-13(9-11)23(28)29/h3-7,9-10,26-27H,2,8H2,1H3/b21-20+
InChIKeyHJGCFRPGPNEQIN-QZQOTICOSA-N
XLogP3.80
TPSA147.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.80
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-2-propyl-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide
CID 1293875
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
N-acetylimino-3-(1,3-dihydroxy-5-nitroisoindol-2-yl)benzamide
CID 135600649
N-(5-bromo-1-ethyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 136863459
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 8613037
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
CID 3490903
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
CID 1381534
N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]imino-3-nitrobenzamide
CID 137172295
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
2-butyl-N-(5-chloro-2-methoxybenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
CID 2481720
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide?
The IUPAC name of 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide (CID 135776331) is 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide.
What is the SMILES notation for 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide?
The canonical SMILES for 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide is CCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cccc([N+](=O)[O-])c3)cc2c1O.
What is the InChIKey of 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide?
The InChIKey is HJGCFRPGPNEQIN-QZQOTICOSA-N. The full InChI is InChI=1S/C19H16N4O6/c1-2-8-22-18(26)14-7-6-12(10-15(14)19(22)27)17(25)21-20-16(24)11-4-3-5-13(9-11)23(28)29/h3-7,9-10,26-27H,2,8H2,1H3/b21-20+.
What are the key properties of 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide?
1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide has a molecular weight of 396.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide is sourced from PubChem (CID 135776331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).