4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate

C12H8F2N2O3 — CID 162787665

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate
SMILESN#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.O
InChIInChI=1S/C12H6F2N2O2.H2O/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15;/h1-3,5-6,16H;1H2
InChIKeyBIBDKBBEYUKLCZ-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.05
Rot. Bonds1

About 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate (PubChem CID 162787665) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate
PubChem CID162787665
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate
SMILESN#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.O
InChIInChI=1S/C12H6F2N2O2.H2O/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15;/h1-3,5-6,16H;1H2
InChIKeyBIBDKBBEYUKLCZ-UHFFFAOYSA-N
XLogP2.05
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Fludioxonil
CID 86398
4-[3-(methoxymethoxy)phenyl]-1H-pyrrole-3-carbonitrile
CID 59477748
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile
CID 162412612
4-(2,2-difluorobenzo[d][1,3]dioxol-4-yl)-1-(3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)-1H-pyrrole-3-carbonitrile
CID 167313200
CID 123807133
CID 123807133
2-[3-Cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrol-1-yl]acetic acid
CID 11515037
1-Acetyl-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-3-carbonitrile
CID 15029709
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1-(2-methoxyacetyl)pyrrole-3-carbonitrile
CID 15029714
Methyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
CID 15029718
Prop-2-enyl 3-cyano-4-(2,2-difluoro-1,3-benzodioxol-4-yl)pyrrole-1-carboxylate
CID 15029719
4-(4-cyano-3-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrrole-2-carbonitrile
CID 20060411
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1-methylpyrrole-3-carbonitrile
CID 20724507

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate (CID 162787665) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate is N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2.O.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate?
The InChIKey is BIBDKBBEYUKLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O2.H2O/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15;/h1-3,5-6,16H;1H2.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate has a molecular weight of 266.20 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile;hydrate is sourced from PubChem (CID 162787665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).