2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole

C19H21N3O2 — CID 90682260

IUPAC2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole
SMILESCCc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(CC)[nH]2)[nH]1
InChIInChI=1S/C19H21N3O2/c1-3-14-7-11-17(20-14)19(18-12-8-15(4-2)21-18)13-5-9-16(10-6-13)22(23)24/h5-12,19-21H,3-4H2,1-2H3
InChIKeyZKDQAUDYCUKEQN-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.56
Rot. Bonds6

About 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole

2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole (PubChem CID 90682260) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole.

Molecular Properties

Compound Name2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole
PubChem CID90682260
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole
SMILESCCc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(CC)[nH]2)[nH]1
InChIInChI=1S/C19H21N3O2/c1-3-14-7-11-17(20-14)19(18-12-8-15(4-2)21-18)13-5-9-16(10-6-13)22(23)24/h5-12,19-21H,3-4H2,1-2H3
InChIKeyZKDQAUDYCUKEQN-UHFFFAOYSA-N
XLogP4.56
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
1-hexan-2-yl-4-nitrobenzene
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1-(difluoromethyl)-4-nitrobenzene
CID 640443
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CID 12768612
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
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CID 171198272

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole?
The IUPAC name of 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole (CID 90682260) is 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole.
What is the SMILES notation for 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole?
The canonical SMILES for 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole is CCc1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(CC)[nH]2)[nH]1.
What is the InChIKey of 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole?
The InChIKey is ZKDQAUDYCUKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-3-14-7-11-17(20-14)19(18-12-8-15(4-2)21-18)13-5-9-16(10-6-13)22(23)24/h5-12,19-21H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole?
2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole has a molecular weight of 323.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(5-ethyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-1H-pyrrole is sourced from PubChem (CID 90682260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).