2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde

C18H15N3O4 — CID 818769

IUPAC2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C18H15N3O4/c1-12-9-14(11-22)13(2)20(12)15-3-6-17(7-4-15)25-18-8-5-16(10-19-18)21(23)24/h3-11H,1-2H3
InChIKeyHIHAGLHIENBLBC-UHFFFAOYSA-N
MW337.34 g/mol
LogP4.00
Rot. Bonds5

About 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde

2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde (PubChem CID 818769) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde
PubChem CID818769
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C18H15N3O4/c1-12-9-14(11-22)13(2)20(12)15-3-6-17(7-4-15)25-18-8-5-16(10-19-18)21(23)24/h3-11H,1-2H3
InChIKeyHIHAGLHIENBLBC-UHFFFAOYSA-N
XLogP4.00
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

5-Methoxy-1-methyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
CID 10712306
5h-Pyrrolo[3,4-b]pyridin-5-one,6-(4-ethoxyphenyl)-6,7-dihydro-
CID 3245547
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-nitrophenoxy)ethanone
CID 2632406
2-(5-Methyl-3-phenyl-isoxazol-4-ylmethoxy)-5-nitro-pyridine
CID 68444760
(2Z)-2-cyano-3-(2,5-dimethyl-1-{4-[(5-nitropyridin-2-yl)oxy]phenyl}-1H-pyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 5602757
4-[(5-Nitropyridin-2-yl)oxy]benzaldehyde
CID 797796
1-(4-methoxy-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 880166
2-(2,4-Difluoro-phenoxy)-5-nitro-isonicotinic acid methyl ester
CID 58820194
N-(4-ethoxy-2-nitrophenyl)-N-(trifluoromethyl)pyridine-3-carboxamide
CID 90979085
2-Fluoro-4-(furan-2-yl)-3-nitropyridine
CID 140279500
3-[[6-(3-Fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazole
CID 141170955
3-[[6-(4-Fluorophenoxy)-3-pyridinyl]methyl]-1,2-oxazole
CID 141170982

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde (CID 818769) is 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde?
The InChIKey is HIHAGLHIENBLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-12-9-14(11-22)13(2)20(12)15-3-6-17(7-4-15)25-18-8-5-16(10-19-18)21(23)24/h3-11H,1-2H3.
What are the key properties of 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde?
2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde has a molecular weight of 337.34 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 818769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).