2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide

C15H14ClN4O+ — CID 87999383

IUPAC2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide
SMILESNC(=O)C[N+]1(c2[nH]nc3cc(Cl)ccc23)C=CC=CC=C1
InChIInChI=1S/C15H13ClN4O/c16-11-5-6-12-13(9-11)18-19-15(12)20(10-14(17)21)7-3-1-2-4-8-20/h1-9H,10H2,(H2-,17,18,19,21)/p+1
InChIKeyHSWVYANIAAHYIY-UHFFFAOYSA-O
MW301.76 g/mol
LogP2.61
Rot. Bonds3

About 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide

2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide (PubChem CID 87999383) has the molecular formula C15H14ClN4O+ and a molecular weight of 301.76 g/mol. Its IUPAC name is 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide
PubChem CID87999383
Molecular FormulaC15H14ClN4O+
Molecular Weight301.76 g/mol
Exact Mass301.09
IUPAC Name2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide
SMILESNC(=O)C[N+]1(c2[nH]nc3cc(Cl)ccc23)C=CC=CC=C1
InChIInChI=1S/C15H13ClN4O/c16-11-5-6-12-13(9-11)18-19-15(12)20(10-14(17)21)7-3-1-2-4-8-20/h1-9H,10H2,(H2-,17,18,19,21)/p+1
InChIKeyHSWVYANIAAHYIY-UHFFFAOYSA-O
XLogP2.61
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-chloro-2H-indazol-6-yl)propan-1-one
CID 117320937
2-(6-chloro-2H-indazol-3-yl)ethanone;yttrium
CID 166554155
6-chloro-3-propan-2-yl-2H-indazole
CID 118042502
2-(5-chloro-2H-indazol-3-yl)ethanamine
CID 55254326
ethyl 3-chloro-2H-indazole-6-carboxylate
CID 131699852
6-chloro-3-(3,3,3-trifluoropropyl)-2H-indazole
CID 118994156
2-[(6-chloro-1H-indazol-3-yl)-cyclopropylamino]acetamide
CID 67042758
5-[(7-chloroquinolin-4-yl)amino]pentanamide
CID 106238925
benzyl N-[(6-chloro-2H-indazol-3-yl)methyl]-N-(2-hydroxyethyl)carbamate
CID 175949318
7-chloro-2-methylquinoline-4-carboxamide
CID 82574049
2-[5-chloro-2-(chloromethyl)phenyl]acetamide
CID 90923910
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide?
The IUPAC name of 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide (CID 87999383) is 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide is NC(=O)C[N+]1(c2[nH]nc3cc(Cl)ccc23)C=CC=CC=C1.
What is the InChIKey of 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide?
The InChIKey is HSWVYANIAAHYIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13ClN4O/c16-11-5-6-12-13(9-11)18-19-15(12)20(10-14(17)21)7-3-1-2-4-8-20/h1-9H,10H2,(H2-,17,18,19,21)/p+1.
What are the key properties of 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide?
2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide has a molecular weight of 301.76 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2H-indazol-3-yl)azepin-1-ium-1-yl]acetamide is sourced from PubChem (CID 87999383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).