3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde

C6H6N2O3 — CID 87813277

IUPAC3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde
SMILESCc1c([N+](=O)[O-])c[nH]c1C=O
InChIInChI=1S/C6H6N2O3/c1-4-5(3-9)7-2-6(4)8(10)11/h2-3,7H,1H3
InChIKeyGHWSCUAVVWMBPK-UHFFFAOYSA-N
MW154.12 g/mol
LogP1.04
Rot. Bonds2

About 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde

3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde (PubChem CID 87813277) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde
PubChem CID87813277
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde
SMILESCc1c([N+](=O)[O-])c[nH]c1C=O
InChIInChI=1S/C6H6N2O3/c1-4-5(3-9)7-2-6(4)8(10)11/h2-3,7H,1H3
InChIKeyGHWSCUAVVWMBPK-UHFFFAOYSA-N
XLogP1.04
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-4-nitro-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde (CID 87813277) is 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde is Cc1c([N+](=O)[O-])c[nH]c1C=O.
What is the InChIKey of 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde?
The InChIKey is GHWSCUAVVWMBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-4-5(3-9)7-2-6(4)8(10)11/h2-3,7H,1H3.
What are the key properties of 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde?
3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde has a molecular weight of 154.12 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 87813277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).