N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide

C13H16BrN5O2 — CID 156868657

IUPACN-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide
SMILESC=NN(/C=N/C)CCN1CCc2cc(Br)c([N+](=O)[O-])cc21
InChIInChI=1S/C13H16BrN5O2/c1-15-9-18(16-2)6-5-17-4-3-10-7-11(14)13(19(20)21)8-12(10)17/h7-9H,2-6H2,1H3/b15-9+
InChIKeyAUDOMLFJTROZAJ-OQLLNIDSSA-N
MW354.21 g/mol
LogP2.30
Rot. Bonds6

About N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide

N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide (PubChem CID 156868657) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide
PubChem CID156868657
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC NameN-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide
SMILESC=NN(/C=N/C)CCN1CCc2cc(Br)c([N+](=O)[O-])cc21
InChIInChI=1S/C13H16BrN5O2/c1-15-9-18(16-2)6-5-17-4-3-10-7-11(14)13(19(20)21)8-12(10)17/h7-9H,2-6H2,1H3/b15-9+
InChIKeyAUDOMLFJTROZAJ-OQLLNIDSSA-N
XLogP2.30
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide?
The IUPAC name of N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide (CID 156868657) is N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide.
What is the SMILES notation for N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide?
The canonical SMILES for N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide is C=NN(/C=N/C)CCN1CCc2cc(Br)c([N+](=O)[O-])cc21.
What is the InChIKey of N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide?
The InChIKey is AUDOMLFJTROZAJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-15-9-18(16-2)6-5-17-4-3-10-7-11(14)13(19(20)21)8-12(10)17/h7-9H,2-6H2,1H3/b15-9+.
What are the key properties of N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide?
N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide has a molecular weight of 354.21 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-6-nitro-2,3-dihydroindol-1-yl)ethyl]-N'-methyl-N-(methylideneamino)methanimidamide is sourced from PubChem (CID 156868657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).