5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one

C15H15N3O3 — CID 177332580

IUPAC5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
SMILESO=c1ccc(CN2CCc3ccc([N+](=O)[O-])cc3C2)c[nH]1
InChIInChI=1S/C15H15N3O3/c19-15-4-1-11(8-16-15)9-17-6-5-12-2-3-14(18(20)21)7-13(12)10-17/h1-4,7-8H,5-6,9-10H2,(H,16,19)
InChIKeyPCXMORQJWVLDSI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.84
Rot. Bonds3

About 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one

5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one (PubChem CID 177332580) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
PubChem CID177332580
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
SMILESO=c1ccc(CN2CCc3ccc([N+](=O)[O-])cc3C2)c[nH]1
InChIInChI=1S/C15H15N3O3/c19-15-4-1-11(8-16-15)9-17-6-5-12-2-3-14(18(20)21)7-13(12)10-17/h1-4,7-8H,5-6,9-10H2,(H,16,19)
InChIKeyPCXMORQJWVLDSI-UHFFFAOYSA-N
XLogP1.84
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.84
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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Related Compounds

3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
6-benzyl-2,5,7,8-tetrahydro-2,6-naphthyridin-3-one
CID 146160543
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
1,5-dimethyl-4-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrole-2-carbonitrile
CID 75439311
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
6-[(4-nitrophenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927862

Frequently Asked Questions

What is the IUPAC name of 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one (CID 177332580) is 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one is O=c1ccc(CN2CCc3ccc([N+](=O)[O-])cc3C2)c[nH]1.
What is the InChIKey of 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one?
The InChIKey is PCXMORQJWVLDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-15-4-1-11(8-16-15)9-17-6-5-12-2-3-14(18(20)21)7-13(12)10-17/h1-4,7-8H,5-6,9-10H2,(H,16,19).
What are the key properties of 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one?
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one has a molecular weight of 285.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one is sourced from PubChem (CID 177332580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).