(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H14N2O4 — CID 136513963

IUPAC(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccccc1O)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H14N2O4/c19-15-4-2-1-3-14(15)16(20)17-8-7-11-5-6-13(18(21)22)9-12(11)10-17/h1-6,9,19H,7-8,10H2
InChIKeyMFGFKRATFBWIDM-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.50
Rot. Bonds2

About (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 136513963) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID136513963
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccccc1O)N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H14N2O4/c19-15-4-2-1-3-14(15)16(20)17-8-7-11-5-6-13(18(21)22)9-12(11)10-17/h1-6,9,19H,7-8,10H2
InChIKeyMFGFKRATFBWIDM-UHFFFAOYSA-N
XLogP2.50
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.50
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

(2-fluoro-4-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86816795
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
(2-hydroxyphenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 63153618
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 27659581
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 38445815
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
CID 38209412
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 136513963) is (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccccc1O)N1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MFGFKRATFBWIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-15-4-2-1-3-14(15)16(20)17-8-7-11-5-6-13(18(21)22)9-12(11)10-17/h1-6,9,19H,7-8,10H2.
What are the key properties of (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 298.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 136513963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).