4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile

C16H13N3O2 — CID 3709150

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O2/c17-10-12-5-6-15(16(9-12)19(20)21)18-8-7-13-3-1-2-4-14(13)11-18/h1-6,9H,7-8,11H2
InChIKeyDQKZOKFHFAVVHO-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.03
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile

4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile (PubChem CID 3709150) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile
PubChem CID3709150
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O2/c17-10-12-5-6-15(16(9-12)19(20)21)18-8-7-13-3-1-2-4-14(13)11-18/h1-6,9H,7-8,11H2
InChIKeyDQKZOKFHFAVVHO-UHFFFAOYSA-N
XLogP3.03
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.03
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

2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 3124727
4-Nitro-5-(piperidin-1-yl)benzene-1,2-dicarbonitrile
CID 3566429
7-(4-Nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carbonitrile
CID 10804702
1-[2-(4-Nitrophenyl)ethyl]-4-phenylpiperazine
CID 44328165
4-(2-Methyl-1-piperidinyl)-5-nitrophthalonitrile
CID 2973302
4-{4-[2-(Dimethylamino)ethyl]piperidin-1-yl}-5-nitrophthalonitrile
CID 4919925
2-Quinoxalinecarbonitrile, 7-methyl-3-phenyl-, 1,4-dioxide
CID 25110903
3-(4-Fluorophenyl)-6,7-dimethyl-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111461
4-[2-(Dimethylamino)ethyl-methylamino]-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]benzonitrile
CID 156009794
2-[[4-(4-Chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 156019833
2-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-5-nitrobenzonitrile
CID 5716455
4-Nitro-5-(4-methyl-1-piperidinyl)phthalonitrile
CID 3492149

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile (CID 3709150) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile is N#Cc1ccc(N2CCc3ccccc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile?
The InChIKey is DQKZOKFHFAVVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-10-12-5-6-15(16(9-12)19(20)21)18-8-7-13-3-1-2-4-14(13)11-18/h1-6,9H,7-8,11H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.03, 2 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-nitrobenzonitrile is sourced from PubChem (CID 3709150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).