1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine

C16H15BrN4O2 — CID 30207315

IUPAC1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
SMILESCN(Cc1ccc(Br)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15BrN4O2/c1-19(10-12-2-4-14(17)5-3-12)11-20-16-7-6-15(21(22)23)8-13(16)9-18-20/h2-9H,10-11H2,1H3
InChIKeyMVBLHSGHQDJLRU-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.80
Rot. Bonds5

About 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine

1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine (PubChem CID 30207315) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
PubChem CID30207315
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine
SMILESCN(Cc1ccc(Br)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15BrN4O2/c1-19(10-12-2-4-14(17)5-3-12)11-20-16-7-6-15(21(22)23)8-13(16)9-18-20/h2-9H,10-11H2,1H3
InChIKeyMVBLHSGHQDJLRU-UHFFFAOYSA-N
XLogP3.80
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine (CID 30207315) is 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine is CN(Cc1ccc(Br)cc1)Cn1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
The InChIKey is MVBLHSGHQDJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-19(10-12-2-4-14(17)5-3-12)11-20-16-7-6-15(21(22)23)8-13(16)9-18-20/h2-9H,10-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine?
1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine has a molecular weight of 375.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-methyl-N-[(5-nitroindazol-1-yl)methyl]methanamine is sourced from PubChem (CID 30207315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).