N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide

C14H10BrN3O3 — CID 71924856

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NCc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C14H10BrN3O3/c15-10-1-8(3-12-13(10)21-7-20-12)5-18-14(19)11-2-9(4-16)6-17-11/h1-3,6,17H,5,7H2,(H,18,19)
InChIKeyKWHFXODZSDMVIJ-UHFFFAOYSA-N
MW348.16 g/mol
LogP2.31
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide (PubChem CID 71924856) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide
PubChem CID71924856
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)NCc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C14H10BrN3O3/c15-10-1-8(3-12-13(10)21-7-20-12)5-18-14(19)11-2-9(4-16)6-17-11/h1-3,6,17H,5,7H2,(H,18,19)
InChIKeyKWHFXODZSDMVIJ-UHFFFAOYSA-N
XLogP2.31
TPSA87.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
CID 47078542
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
CID 133284268
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
CID 43221795
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918803
(7-bromo-1,3-benzodioxol-5-yl)methanesulfonamide
CID 165443563

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide (CID 71924856) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)NCc2cc(Br)c3c(c2)OCO3)c1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
The InChIKey is KWHFXODZSDMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-10-1-8(3-12-13(10)21-7-20-12)5-18-14(19)11-2-9(4-16)6-17-11/h1-3,6,17H,5,7H2,(H,18,19).
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide has a molecular weight of 348.16 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-cyano-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 71924856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).