1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C16H21N3O3 — CID 57142591

IUPAC1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1CN1CCCC1
InChIInChI=1S/C16H21N3O3/c1-12(20)18-9-6-13-4-5-14(19(21)22)10-15(13)16(18)11-17-7-2-3-8-17/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyWZWIAZOILMPOLO-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.14
Rot. Bonds3

About 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57142591) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID57142591
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1CN1CCCC1
InChIInChI=1S/C16H21N3O3/c1-12(20)18-9-6-13-4-5-14(19(21)22)10-15(13)16(18)11-17-7-2-3-8-17/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyWZWIAZOILMPOLO-UHFFFAOYSA-N
XLogP2.14
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.14
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'}

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Related Compounds

1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
ethyl 1-(3,4-dimethoxyphenyl)-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10596295
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
2-(2-aminophenyl)-1-[1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 54409754
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 22391802
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062

Frequently Asked Questions

What is the IUPAC name of 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57142591) is 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1CN1CCCC1.
What is the InChIKey of 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is WZWIAZOILMPOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12(20)18-9-6-13-4-5-14(19(21)22)10-15(13)16(18)11-17-7-2-3-8-17/h4-5,10,16H,2-3,6-9,11H2,1H3.
What are the key properties of 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 303.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-nitro-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57142591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).