[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone

C22H18N2O3 — CID 15205892

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O3/c25-22(17-7-2-1-3-8-17)18-10-11-20(21(14-18)24(26)27)23-13-12-16-6-4-5-9-19(16)15-23/h1-11,14H,12-13,15H2
InChIKeyRSIUDFBXQORSHI-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.39
Rot. Bonds4

About [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone

[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone (PubChem CID 15205892) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
PubChem CID15205892
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N2O3/c25-22(17-7-2-1-3-8-17)18-10-11-20(21(14-18)24(26)27)23-13-12-16-6-4-5-9-19(16)15-23/h1-11,14H,12-13,15H2
InChIKeyRSIUDFBXQORSHI-UHFFFAOYSA-N
XLogP4.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
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'}

Analyze [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
4-(4-benzoyl-2-nitrophenyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 133336860
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone (CID 15205892) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone?
The InChIKey is RSIUDFBXQORSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-22(17-7-2-1-3-8-17)18-10-11-20(21(14-18)24(26)27)23-13-12-16-6-4-5-9-19(16)15-23/h1-11,14H,12-13,15H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone has a molecular weight of 358.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 15205892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).