N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide

C12H14BrN3O — CID 12006217

IUPACN-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1NC(=O)C1CC1
InChIInChI=1S/C12H13N3O.BrH/c13-11-10-4-2-1-3-9(10)7-15(11)14-12(16)8-5-6-8;/h1-4,8,13H,5-7H2,(H,14,16);1H/b13-11+;
InChIKeyTXDGKAQEVBUMNG-BNSHTTSQSA-N
MW296.17 g/mol
LogP1.85
Rot. Bonds2

About N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide

N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide (PubChem CID 12006217) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide.

Molecular Properties

Compound NameN-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide
PubChem CID12006217
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC NameN-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide
SMILESBr.[H]/N=C1\c2ccccc2CN1NC(=O)C1CC1
InChIInChI=1S/C12H13N3O.BrH/c13-11-10-4-2-1-3-9(10)7-15(11)14-12(16)8-5-6-8;/h1-4,8,13H,5-7H2,(H,14,16);1H/b13-11+;
InChIKeyTXDGKAQEVBUMNG-BNSHTTSQSA-N
XLogP1.85
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide?
The IUPAC name of N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide (CID 12006217) is N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide.
What is the SMILES notation for N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide?
The canonical SMILES for N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide is Br.[H]/N=C1\c2ccccc2CN1NC(=O)C1CC1.
What is the InChIKey of N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide?
The InChIKey is TXDGKAQEVBUMNG-BNSHTTSQSA-N. The full InChI is InChI=1S/C12H13N3O.BrH/c13-11-10-4-2-1-3-9(10)7-15(11)14-12(16)8-5-6-8;/h1-4,8,13H,5-7H2,(H,14,16);1H/b13-11+;.
What are the key properties of N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide?
N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide has a molecular weight of 296.17 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imino-1H-isoindol-2-yl)cyclopropanecarboxamide;hydrobromide is sourced from PubChem (CID 12006217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).