5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole

C15H14N6O2 — CID 57399149

IUPAC5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole
SMILESCc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C15H14N6O2/c1-10-8-12(6-7-20(22)23)11(2)21(10)14-5-3-4-13(9-14)15-16-18-19-17-15/h3-9H,1-2H3,(H,16,17,18,19)/b7-6+
InChIKeyADSRTAWXDVXJPP-VOTSOKGWSA-N
MW310.32 g/mol
LogP2.52
Rot. Bonds4

About 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole

5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole (PubChem CID 57399149) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole
PubChem CID57399149
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole
SMILESCc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C15H14N6O2/c1-10-8-12(6-7-20(22)23)11(2)21(10)14-5-3-4-13(9-14)15-16-18-19-17-15/h3-9H,1-2H3,(H,16,17,18,19)/b7-6+
InChIKeyADSRTAWXDVXJPP-VOTSOKGWSA-N
XLogP2.52
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole (CID 57399149) is 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole is Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole?
The InChIKey is ADSRTAWXDVXJPP-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-10-8-12(6-7-20(22)23)11(2)21(10)14-5-3-4-13(9-14)15-16-18-19-17-15/h3-9H,1-2H3,(H,16,17,18,19)/b7-6+.
What are the key properties of 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole?
5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole has a molecular weight of 310.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,5-dimethyl-3-[(E)-2-nitroethenyl]pyrrol-1-yl]phenyl]-2H-tetrazole is sourced from PubChem (CID 57399149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).