1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole

C15H15ClN2O3 — CID 753307

IUPAC1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole
SMILESCOc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-10-8-12(6-7-17(19)20)11(2)18(10)13-4-5-15(21-3)14(16)9-13/h4-9H,1-3H3/b7-6+
InChIKeyULGSDLJOCUESGU-VOTSOKGWSA-N
MW306.75 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole

1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole (PubChem CID 753307) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole
PubChem CID753307
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole
SMILESCOc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-10-8-12(6-7-17(19)20)11(2)18(10)13-4-5-15(21-3)14(16)9-13/h4-9H,1-3H3/b7-6+
InChIKeyULGSDLJOCUESGU-VOTSOKGWSA-N
XLogP4.00
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrole
CID 835142
methyl (5E)-5-{[1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 135544687
1-[3-Chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole
CID 166538147
1-[3-Chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole
CID 166538215
1-[3,5-Dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole
CID 171848872
3-chloro-4-(difluoromethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474024
N-(3-chloro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methanimine
CID 125745925
2-chloro-4-(1H-pyrrol-1-yl)phenyl methyl ether
CID 4715113
2-[2-(2-Chloro-4-nitrophenoxy)ethyl]-5-ethylpyridine
CID 13376030
1-(3-chloro-4-ethoxyphenyl)-2,5-dimethyl-1H-Pyrrole
CID 69275347
2-(2-Chloro-4-nitrophenoxy)-5-methylpyridine
CID 117880509
5-Chloro-1-(4-methoxyphenyl)-2,4-dimethylpyrrole-3-carbonitrile
CID 124006764

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole (CID 753307) is 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole is COc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole?
The InChIKey is ULGSDLJOCUESGU-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-8-12(6-7-17(19)20)11(2)18(10)13-4-5-15(21-3)14(16)9-13/h4-9H,1-3H3/b7-6+.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole?
1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole has a molecular weight of 306.75 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrole is sourced from PubChem (CID 753307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).