N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H15N3O3 — CID 17421534

IUPACN-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15N3O3/c20-16(17-14-6-3-7-15(10-14)19(21)22)18-9-8-12-4-1-2-5-13(12)11-18/h1-7,10H,8-9,11H2,(H,17,20)
InChIKeyLVZUSTPGZTVFPA-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.18
Rot. Bonds2

About N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 17421534) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID17421534
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC NameN-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H15N3O3/c20-16(17-14-6-3-7-15(10-14)19(21)22)18-9-8-12-4-1-2-5-13(12)11-18/h1-7,10H,8-9,11H2,(H,17,20)
InChIKeyLVZUSTPGZTVFPA-UHFFFAOYSA-N
XLogP3.18
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.18
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 17421534) is N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LVZUSTPGZTVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-16(17-14-6-3-7-15(10-14)19(21)22)18-9-8-12-4-1-2-5-13(12)11-18/h1-7,10H,8-9,11H2,(H,17,20).
What are the key properties of N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 17421534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).