benzyl 4-nitro-1H-pyrrole-2-carboxylate

C12H10N2O4 — CID 13347209

IUPACbenzyl 4-nitro-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(11-6-10(7-13-11)14(16)17)18-8-9-4-2-1-3-5-9/h1-7,13H,8H2
InChIKeyQZZHEQTUCNHQRM-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.28
Rot. Bonds4

About benzyl 4-nitro-1H-pyrrole-2-carboxylate

benzyl 4-nitro-1H-pyrrole-2-carboxylate (PubChem CID 13347209) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is benzyl 4-nitro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-nitro-1H-pyrrole-2-carboxylate
PubChem CID13347209
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Namebenzyl 4-nitro-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(11-6-10(7-13-11)14(16)17)18-8-9-4-2-1-3-5-9/h1-7,13H,8H2
InChIKeyQZZHEQTUCNHQRM-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 benzyl 4-nitro-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-nitro-1H-pyrrole-2-carboxylate (CID 13347209) is benzyl 4-nitro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-nitro-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-nitro-1H-pyrrole-2-carboxylate is O=C(OCc1ccccc1)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of benzyl 4-nitro-1H-pyrrole-2-carboxylate?
The InChIKey is QZZHEQTUCNHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(11-6-10(7-13-11)14(16)17)18-8-9-4-2-1-3-5-9/h1-7,13H,8H2.
What are the key properties of benzyl 4-nitro-1H-pyrrole-2-carboxylate?
benzyl 4-nitro-1H-pyrrole-2-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-nitro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 13347209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).