2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline

C27H21N3O2 — CID 102496265

IUPAC2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline
SMILESO=[N+]([O-])c1cccc(C(Cc2ccc3ccccc3n2)Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H21N3O2/c31-30(32)25-9-5-8-21(18-25)22(16-23-14-12-19-6-1-3-10-26(19)28-23)17-24-15-13-20-7-2-4-11-27(20)29-24/h1-15,18,22H,16-17H2
InChIKeyPVOLCZJKUFRTPA-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.26
Rot. Bonds6

About 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline

2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline (PubChem CID 102496265) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline
PubChem CID102496265
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline
SMILESO=[N+]([O-])c1cccc(C(Cc2ccc3ccccc3n2)Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C27H21N3O2/c31-30(32)25-9-5-8-21(18-25)22(16-23-14-12-19-6-1-3-10-26(19)28-23)17-24-15-13-20-7-2-4-11-27(20)29-24/h1-15,18,22H,16-17H2
InChIKeyPVOLCZJKUFRTPA-UHFFFAOYSA-N
XLogP6.26
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.26
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-(3-nitro-2-phenylpropyl)quinoline
CID 102447454
2-[[1-(3-nitrophenyl)-2H-pyridin-5-yl]methyl]quinoline
CID 69374142
2-[(2R)-4-methyl-2-phenylpentyl]quinoline
CID 153438470
1-(3-nitrophenyl)-2-quinolin-2-ylsulfanylethanone
CID 112802330
2-[2-bromo-2-(3-bromophenyl)ethyl]quinoline
CID 66461440
1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
1-(6-nitroquinolin-2-yl)butan-2-amine
CID 63197200
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
2-[2-chloro-2-(3-iodophenyl)ethyl]quinoline
CID 66460157
5-nitro-1-(quinolin-2-ylmethyl)-2H-indazol-3-one
CID 110169545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline?
The IUPAC name of 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline (CID 102496265) is 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline.
What is the SMILES notation for 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline?
The canonical SMILES for 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline is O=[N+]([O-])c1cccc(C(Cc2ccc3ccccc3n2)Cc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline?
The InChIKey is PVOLCZJKUFRTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c31-30(32)25-9-5-8-21(18-25)22(16-23-14-12-19-6-1-3-10-26(19)28-23)17-24-15-13-20-7-2-4-11-27(20)29-24/h1-15,18,22H,16-17H2.
What are the key properties of 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline?
2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline has a molecular weight of 419.48 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)-3-quinolin-2-ylpropyl]quinoline is sourced from PubChem (CID 102496265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).