(5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium

C14H14BrN4O2S+ — CID 9172251

IUPAC(5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(Br)s1)Cn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H13BrN4O2S/c1-17(8-12-4-5-14(15)22-12)9-18-13-6-11(19(20)21)3-2-10(13)7-16-18/h2-7H,8-9H2,1H3/p+1
InChIKeyPHUMSPFNTGAHIH-UHFFFAOYSA-O
MW382.26 g/mol
LogP2.44
Rot. Bonds5

About (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium

(5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium (PubChem CID 9172251) has the molecular formula C14H14BrN4O2S+ and a molecular weight of 382.26 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium
PubChem CID9172251
Molecular FormulaC14H14BrN4O2S+
Molecular Weight382.26 g/mol
Exact Mass381.00
IUPAC Name(5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium
SMILESC[NH+](Cc1ccc(Br)s1)Cn1ncc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H13BrN4O2S/c1-17(8-12-4-5-14(15)22-12)9-18-13-6-11(19(20)21)3-2-10(13)7-16-18/h2-7H,8-9H2,1H3/p+1
InChIKeyPHUMSPFNTGAHIH-UHFFFAOYSA-O
XLogP2.44
TPSA65.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium (CID 9172251) is (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium is C[NH+](Cc1ccc(Br)s1)Cn1ncc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium?
The InChIKey is PHUMSPFNTGAHIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13BrN4O2S/c1-17(8-12-4-5-14(15)22-12)9-18-13-6-11(19(20)21)3-2-10(13)7-16-18/h2-7H,8-9H2,1H3/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium?
(5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium has a molecular weight of 382.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium is sourced from PubChem (CID 9172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).