1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole

C18H16N2O3 — CID 122401185

IUPAC1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2-n2cccc2)cc1
InChIInChI=1S/C18H16N2O3/c1-23-17-7-4-14(5-8-17)12-15-13-16(20(21)22)6-9-18(15)19-10-2-3-11-19/h2-11,13H,12H2,1H3
InChIKeyZKAZWMBBWHCNKX-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.98
Rot. Bonds5

About 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole

1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole (PubChem CID 122401185) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole.

Molecular Properties

Compound Name1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
PubChem CID122401185
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
SMILESCOc1ccc(Cc2cc([N+](=O)[O-])ccc2-n2cccc2)cc1
InChIInChI=1S/C18H16N2O3/c1-23-17-7-4-14(5-8-17)12-15-13-16(20(21)22)6-9-18(15)19-10-2-3-11-19/h2-11,13H,12H2,1H3
InChIKeyZKAZWMBBWHCNKX-UHFFFAOYSA-N
XLogP3.98
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.98
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

1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
CID 170585689
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
ethane;2-[[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]sulfonylmethyl]-2-methylhexanal
CID 142219552
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
N-[2-(4-methoxyphenyl)ethyl]-2,4-dinitroaniline
CID 9281277

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole?
The IUPAC name of 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole (CID 122401185) is 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole.
What is the SMILES notation for 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole?
The canonical SMILES for 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole is COc1ccc(Cc2cc([N+](=O)[O-])ccc2-n2cccc2)cc1.
What is the InChIKey of 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole?
The InChIKey is ZKAZWMBBWHCNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-23-17-7-4-14(5-8-17)12-15-13-16(20(21)22)6-9-18(15)19-10-2-3-11-19/h2-11,13H,12H2,1H3.
What are the key properties of 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole?
1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole has a molecular weight of 308.34 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole is sourced from PubChem (CID 122401185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).