1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole

C20H16N2O2 — CID 57073037

IUPAC1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole
SMILESO=[N+]([O-])c1cccc(C2C=C(n3cccc3)Cc3ccccc32)c1
InChIInChI=1S/C20H16N2O2/c23-22(24)17-8-5-7-16(12-17)20-14-18(21-10-3-4-11-21)13-15-6-1-2-9-19(15)20/h1-12,14,20H,13H2
InChIKeyNGWQRDXLRCZCSX-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.63
Rot. Bonds3

About 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole

1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole (PubChem CID 57073037) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole
PubChem CID57073037
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole
SMILESO=[N+]([O-])c1cccc(C2C=C(n3cccc3)Cc3ccccc32)c1
InChIInChI=1S/C20H16N2O2/c23-22(24)17-8-5-7-16(12-17)20-14-18(21-10-3-4-11-21)13-15-6-1-2-9-19(15)20/h1-12,14,20H,13H2
InChIKeyNGWQRDXLRCZCSX-UHFFFAOYSA-N
XLogP4.63
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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1,1'-biphenyl;1,3-dinitrobenzene
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2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
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CID 141349380
2-(3-nitrophenyl)cyclopropane-1-sulfonyl chloride
CID 82368538
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CID 134969429

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole?
The IUPAC name of 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole (CID 57073037) is 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole.
What is the SMILES notation for 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole?
The canonical SMILES for 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole is O=[N+]([O-])c1cccc(C2C=C(n3cccc3)Cc3ccccc32)c1.
What is the InChIKey of 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole?
The InChIKey is NGWQRDXLRCZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c23-22(24)17-8-5-7-16(12-17)20-14-18(21-10-3-4-11-21)13-15-6-1-2-9-19(15)20/h1-12,14,20H,13H2.
What are the key properties of 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole?
1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole has a molecular weight of 316.36 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole is sourced from PubChem (CID 57073037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).