N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C16H13N5O4 — CID 71706338

IUPACN-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-n1cnnn1
InChIInChI=1S/C16H13N5O4/c1-23-14-7-11(3-4-12(14)21-8-17-19-20-21)18-16(22)10-2-5-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3,(H,18,22)
InChIKeyMFBAYLLNDAJXBU-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.65
Rot. Bonds4

About N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71706338) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71706338
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC NameN-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-n1cnnn1
InChIInChI=1S/C16H13N5O4/c1-23-14-7-11(3-4-12(14)21-8-17-19-20-21)18-16(22)10-2-5-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3,(H,18,22)
InChIKeyMFBAYLLNDAJXBU-UHFFFAOYSA-N
XLogP1.65
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 71706338) is N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is COc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-n1cnnn1.
What is the InChIKey of N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MFBAYLLNDAJXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-23-14-7-11(3-4-12(14)21-8-17-19-20-21)18-16(22)10-2-5-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3,(H,18,22).
What are the key properties of N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71706338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).