1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol

C30H23N5O6 — CID 157445350

IUPAC1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
SMILESO=Nc1c(O)n(Cc2ccccc2)c2ccccc12.O=Nc1c(O)n(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C15H11N3O4.C15H12N2O2/c19-15-14(16-20)11-6-2-4-8-13(11)17(15)9-10-5-1-3-7-12(10)18(21)22;18-15-14(16-19)12-8-4-5-9-13(12)17(15)10-11-6-2-1-3-7-11/h1-8,19H,9H2;1-9,18H,10H2
InChIKeyMIBPPGZEPQEREY-UHFFFAOYSA-N
MW549.54 g/mol
LogP7.49
Rot. Bonds7

About 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol

1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol (PubChem CID 157445350) has the molecular formula C30H23N5O6 and a molecular weight of 549.54 g/mol. Its IUPAC name is 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol.

Molecular Properties

Compound Name1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
PubChem CID157445350
Molecular FormulaC30H23N5O6
Molecular Weight549.54 g/mol
Exact Mass549.16
IUPAC Name1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
SMILESO=Nc1c(O)n(Cc2ccccc2)c2ccccc12.O=Nc1c(O)n(Cc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C15H11N3O4.C15H12N2O2/c19-15-14(16-20)11-6-2-4-8-13(11)17(15)9-10-5-1-3-7-12(10)18(21)22;18-15-14(16-19)12-8-4-5-9-13(12)17(15)10-11-6-2-1-3-7-11/h1-8,19H,9H2;1-9,18H,10H2
InChIKeyMIBPPGZEPQEREY-UHFFFAOYSA-N
XLogP7.49
TPSA152.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.54
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 1098391
5-chloro-1-[(2-fluorophenyl)methyl]-3-nitrosoindol-2-ol;5-chloro-1-[(3-fluorophenyl)methyl]-3-nitrosoindol-2-ol;5-chloro-1-[(3-methylphenyl)methyl]-3-nitrosoindol-2-ol;5-chloro-1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol
CID 158635465
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
1-benzyl-3-nitrosoindol-2-ol;5-fluoro-1-[(4-fluorophenyl)methyl]-3-nitrosoindol-2-ol
CID 161156786
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
1-[(4-methoxyphenyl)methyl]-3-nitrosoindol-2-ol
CID 2142444
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
4-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-3-nitrobenzenesulfonamide
CID 5009056
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399
1-benzyl-3-[(2,4,6-trichlorophenyl)diazenyl]indol-2-ol
CID 4989962
1-[(3-benzylphenyl)methyl]-5-chloro-3-nitrosoindol-2-ol
CID 136505223
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol?
The IUPAC name of 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol (CID 157445350) is 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol.
What is the SMILES notation for 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol?
The canonical SMILES for 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol is O=Nc1c(O)n(Cc2ccccc2)c2ccccc12.O=Nc1c(O)n(Cc2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol?
The InChIKey is MIBPPGZEPQEREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4.C15H12N2O2/c19-15-14(16-20)11-6-2-4-8-13(11)17(15)9-10-5-1-3-7-12(10)18(21)22;18-15-14(16-19)12-8-4-5-9-13(12)17(15)10-11-6-2-1-3-7-11/h1-8,19H,9H2;1-9,18H,10H2.
What are the key properties of 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol?
1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol has a molecular weight of 549.54 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-nitrosoindol-2-ol;1-[(2-nitrophenyl)methyl]-3-nitrosoindol-2-ol is sourced from PubChem (CID 157445350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).