3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde

C12H10N2O4 — CID 10977736

IUPAC3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
SMILESCOc1ccc(-c2c([N+](=O)[O-])c[nH]c2C=O)cc1
InChIInChI=1S/C12H10N2O4/c1-18-9-4-2-8(3-5-9)12-10(7-15)13-6-11(12)14(16)17/h2-7,13H,1H3
InChIKeyVGVLYUFXGTXISU-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.41
Rot. Bonds4

About 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde

3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde (PubChem CID 10977736) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
PubChem CID10977736
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde
SMILESCOc1ccc(-c2c([N+](=O)[O-])c[nH]c2C=O)cc1
InChIInChI=1S/C12H10N2O4/c1-18-9-4-2-8(3-5-9)12-10(7-15)13-6-11(12)14(16)17/h2-7,13H,1H3
InChIKeyVGVLYUFXGTXISU-UHFFFAOYSA-N
XLogP2.41
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde (CID 10977736) is 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde is COc1ccc(-c2c([N+](=O)[O-])c[nH]c2C=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde?
The InChIKey is VGVLYUFXGTXISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-18-9-4-2-8(3-5-9)12-10(7-15)13-6-11(12)14(16)17/h2-7,13H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde?
3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde has a molecular weight of 246.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-nitro-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 10977736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).