1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole

C16H16N2O2 — CID 174818117

IUPAC1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole
SMILESC=CCC(=Cc1c(C)cccc1[N+](=O)[O-])n1cccc1
InChIInChI=1S/C16H16N2O2/c1-3-7-14(17-10-4-5-11-17)12-15-13(2)8-6-9-16(15)18(19)20/h3-6,8-12H,1,7H2,2H3
InChIKeyWTLFSMUSOYXPSF-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.28
Rot. Bonds5

About 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole

1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole (PubChem CID 174818117) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole.

Molecular Properties

Compound Name1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole
PubChem CID174818117
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole
SMILESC=CCC(=Cc1c(C)cccc1[N+](=O)[O-])n1cccc1
InChIInChI=1S/C16H16N2O2/c1-3-7-14(17-10-4-5-11-17)12-15-13(2)8-6-9-16(15)18(19)20/h3-6,8-12H,1,7H2,2H3
InChIKeyWTLFSMUSOYXPSF-UHFFFAOYSA-N
XLogP4.28
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
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CID 133439171
2-ethenyl-3-nitrophenol
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CID 88828256
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CID 70083611
N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
CID 169465901
(2-hydroxy-3-nitrophenyl)-pyrrol-1-ylmethanone
CID 141362308
N-(2-hydroxy-6-nitrophenyl)but-3-enamide
CID 107681224
1-but-3-enyl-7-nitroindole
CID 114936238
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole?
The IUPAC name of 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole (CID 174818117) is 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole.
What is the SMILES notation for 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole?
The canonical SMILES for 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole is C=CCC(=Cc1c(C)cccc1[N+](=O)[O-])n1cccc1.
What is the InChIKey of 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole?
The InChIKey is WTLFSMUSOYXPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-7-14(17-10-4-5-11-17)12-15-13(2)8-6-9-16(15)18(19)20/h3-6,8-12H,1,7H2,2H3.
What are the key properties of 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole?
1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole has a molecular weight of 268.32 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole is sourced from PubChem (CID 174818117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).