N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide

C17H13ClN3O3+ — CID 8828624

IUPACN-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN3O3/c18-14-5-6-16(21(23)24)15(9-14)19-17(22)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-10H,11H2/p+1
InChIKeyPBWKBXRKODPWNQ-UHFFFAOYSA-O
MW342.76 g/mol
LogP3.33
Rot. Bonds4

About N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide

N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide (PubChem CID 8828624) has the molecular formula C17H13ClN3O3+ and a molecular weight of 342.76 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
PubChem CID8828624
Molecular FormulaC17H13ClN3O3+
Molecular Weight342.76 g/mol
Exact Mass342.06
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H12ClN3O3/c18-14-5-6-16(21(23)24)15(9-14)19-17(22)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-10H,11H2/p+1
InChIKeyPBWKBXRKODPWNQ-UHFFFAOYSA-O
XLogP3.33
TPSA76.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 8859525
N-(2-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide chloride
CID 45047019
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8829211
2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4130643
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
CID 60646934
N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide (CID 8828624) is N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide is O=C(C[n+]1ccc2ccccc2c1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
The InChIKey is PBWKBXRKODPWNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12ClN3O3/c18-14-5-6-16(21(23)24)15(9-14)19-17(22)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-10H,11H2/p+1.
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide has a molecular weight of 342.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide is sourced from PubChem (CID 8828624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).