4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile

C17H13N3O3 — CID 23119875

IUPAC4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O3/c18-11-14-8-7-13(10-16(14)20(22)23)17(21)19-9-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyALPMJHPPCCJJBP-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.06
Rot. Bonds2

About 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile

4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile (PubChem CID 23119875) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
PubChem CID23119875
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O3/c18-11-14-8-7-13(10-16(14)20(22)23)17(21)19-9-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyALPMJHPPCCJJBP-UHFFFAOYSA-N
XLogP3.06
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.06
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

3,4-dihydro-2H-quinolin-1-yl-[4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-nitrophenyl]methanone
CID 7390314
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(2-phenylethylamino)phenyl]methanone
CID 2978774
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
(4-bromo-3-nitrophenyl)-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083841
3,4-dihydro-2H-quinolin-1-yl-[3-nitro-4-(pyridin-3-ylmethylamino)phenyl]methanone
CID 2979752
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26911051
methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
CID 23120363
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
(3-chloro-4-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 806851
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile?
The IUPAC name of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile (CID 23119875) is 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile is N#Cc1ccc(C(=O)N2CCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile?
The InChIKey is ALPMJHPPCCJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-11-14-8-7-13(10-16(14)20(22)23)17(21)19-9-3-5-12-4-1-2-6-15(12)19/h1-2,4,6-8,10H,3,5,9H2.
What are the key properties of 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile?
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile has a molecular weight of 307.31 g/mol, XLogP of 3.06, 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-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile is sourced from PubChem (CID 23119875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).