2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline

C15H12BrN3O2 — CID 102911634

IUPAC2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)c(NCc2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C15H12BrN3O2/c16-13-4-3-12(19(20)21)8-15(13)18-9-10-1-2-11-5-6-17-14(11)7-10/h1-8,17-18H,9H2
InChIKeyITQVPJLMATYNKL-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.45
Rot. Bonds4

About 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline

2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline (PubChem CID 102911634) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
PubChem CID102911634
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Br)c(NCc2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C15H12BrN3O2/c16-13-4-3-12(19(20)21)8-15(13)18-9-10-1-2-11-5-6-17-14(11)7-10/h1-8,17-18H,9H2
InChIKeyITQVPJLMATYNKL-UHFFFAOYSA-N
XLogP4.45
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-bromo-5-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102911508
2-fluoro-N-(1H-indol-5-ylmethyl)-5-nitroaniline
CID 102909701
N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
N-(1H-indol-6-ylmethyl)-5-methyl-2-nitroaniline
CID 102911772
2,4,6-tribromo-N-(1H-indol-6-ylmethyl)aniline
CID 102909414
2-bromo-N-(1H-indol-5-ylmethyl)-5-methylaniline
CID 102911718
3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732
4-bromo-3-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 107619291
4-bromo-2-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102909447
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
2-bromo-N-(1H-indol-6-ylmethyl)pyridin-3-amine
CID 114051468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline?
The IUPAC name of 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline (CID 102911634) is 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline?
The canonical SMILES for 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline is O=[N+]([O-])c1ccc(Br)c(NCc2ccc3cc[nH]c3c2)c1.
What is the InChIKey of 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline?
The InChIKey is ITQVPJLMATYNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-13-4-3-12(19(20)21)8-15(13)18-9-10-1-2-11-5-6-17-14(11)7-10/h1-8,17-18H,9H2.
What are the key properties of 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline?
2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline has a molecular weight of 346.18 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline is sourced from PubChem (CID 102911634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).