1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one

C19H21N3O3 — CID 16566035

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3O3/c23-19(21-13-11-15-6-1-2-7-16(15)14-21)10-5-12-20-17-8-3-4-9-18(17)22(24)25/h1-4,6-9,20H,5,10-14H2
InChIKeyAJRMWADVYQXRQM-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.37
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one (PubChem CID 16566035) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
PubChem CID16566035
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
SMILESO=C(CCCNc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3O3/c23-19(21-13-11-15-6-1-2-7-16(15)14-21)10-5-12-20-17-8-3-4-9-18(17)22(24)25/h1-4,6-9,20H,5,10-14H2
InChIKeyAJRMWADVYQXRQM-UHFFFAOYSA-N
XLogP3.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 25333112
4-[(5-bromopyrimidin-2-yl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 133311107
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 119409986
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-phenoxyanilino)propan-1-one
CID 109024504
1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one
CID 133388784
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-[3-(2-nitroanilino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168214

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one (CID 16566035) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one is O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one?
The InChIKey is AJRMWADVYQXRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(21-13-11-15-6-1-2-7-16(15)14-21)10-5-12-20-17-8-3-4-9-18(17)22(24)25/h1-4,6-9,20H,5,10-14H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one has a molecular weight of 339.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one is sourced from PubChem (CID 16566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).