2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide

C16H14ClN3O3 — CID 14956445

IUPAC2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide
SMILESO=C(NN1CCc2ccccc2C1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClN3O3/c17-15-6-5-13(20(22)23)9-14(15)16(21)18-19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H,18,21)
InChIKeyGLOOZXXWJXAOIW-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.95
Rot. Bonds3

About 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide

2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide (PubChem CID 14956445) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide
PubChem CID14956445
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide
SMILESO=C(NN1CCc2ccccc2C1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H14ClN3O3/c17-15-6-5-13(20(22)23)9-14(15)16(21)18-19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H,18,21)
InChIKeyGLOOZXXWJXAOIW-UHFFFAOYSA-N
XLogP2.95
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide (CID 14956445) is 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide is O=C(NN1CCc2ccccc2C1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide?
The InChIKey is GLOOZXXWJXAOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c17-15-6-5-13(20(22)23)9-14(15)16(21)18-19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H,18,21).
What are the key properties of 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide?
2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide has a molecular weight of 331.76 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 14956445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).