1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde

C12H10N2O3 — CID 736217

IUPAC1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3/c15-9-11-5-3-7-13(11)8-10-4-1-2-6-12(10)14(16)17/h1-7,9H,8H2
InChIKeyAKFAPUIPEQSHJL-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.26
Rot. Bonds4

About 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde

1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 736217) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde
PubChem CID736217
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O3/c15-9-11-5-3-7-13(11)8-10-4-1-2-6-12(10)14(16)17/h1-7,9H,8H2
InChIKeyAKFAPUIPEQSHJL-UHFFFAOYSA-N
XLogP2.26
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
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 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde (CID 736217) is 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde is O=Cc1cccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is AKFAPUIPEQSHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-9-11-5-3-7-13(11)8-10-4-1-2-6-12(10)14(16)17/h1-7,9H,8H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde?
1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 230.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 736217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).