1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone

C14H14N2O4 — CID 79107568

IUPAC1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCOc1ccc(Cn2ccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-10(17)12-5-6-15(9-12)8-11-3-4-14(20-2)13(7-11)16(18)19/h3-7,9H,8H2,1-2H3
InChIKeyXNONUTJRGHDBKD-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.66
Rot. Bonds5

About 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone

1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 79107568) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
PubChem CID79107568
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCOc1ccc(Cn2ccc(C(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-10(17)12-5-6-15(9-12)8-11-3-4-14(20-2)13(7-11)16(18)19/h3-7,9H,8H2,1-2H3
InChIKeyXNONUTJRGHDBKD-UHFFFAOYSA-N
XLogP2.66
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
CID 79107365
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone (CID 79107568) is 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone is COc1ccc(Cn2ccc(C(C)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is XNONUTJRGHDBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10(17)12-5-6-15(9-12)8-11-3-4-14(20-2)13(7-11)16(18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone?
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 274.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 79107568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).