(4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone

C20H17N3O3 — CID 174279168

IUPAC(4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC(n2cccc2)Cc2ccccc21
InChIInChI=1S/C20H17N3O3/c24-20(15-7-9-17(10-8-15)23(25)26)22-14-18(21-11-3-4-12-21)13-16-5-1-2-6-19(16)22/h1-12,18H,13-14H2
InChIKeyHBLAIVQYPUNQNW-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.84
Rot. Bonds3

About (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone

(4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 174279168) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID174279168
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name(4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC(n2cccc2)Cc2ccccc21
InChIInChI=1S/C20H17N3O3/c24-20(15-7-9-17(10-8-15)23(25)26)22-14-18(21-11-3-4-12-21)13-16-5-1-2-6-19(16)22/h1-12,18H,13-14H2
InChIKeyHBLAIVQYPUNQNW-UHFFFAOYSA-N
XLogP3.84
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 174279168) is (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC(n2cccc2)Cc2ccccc21.
What is the InChIKey of (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is HBLAIVQYPUNQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-20(15-7-9-17(10-8-15)23(25)26)22-14-18(21-11-3-4-12-21)13-16-5-1-2-6-19(16)22/h1-12,18H,13-14H2.
What are the key properties of (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 347.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(3-pyrrol-1-yl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 174279168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).