2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile

C14H13N3O2 — CID 82299145

IUPAC2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OCCCO3)[nH]c1N
InChIInChI=1S/C14H13N3O2/c15-8-10-6-11(17-14(10)16)9-2-3-12-13(7-9)19-5-1-4-18-12/h2-3,6-7,17H,1,4-5,16H2
InChIKeyVISOVADIEIUPOJ-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.30
Rot. Bonds1

About 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile

2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile (PubChem CID 82299145) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile
PubChem CID82299145
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OCCCO3)[nH]c1N
InChIInChI=1S/C14H13N3O2/c15-8-10-6-11(17-14(10)16)9-2-3-12-13(7-9)19-5-1-4-18-12/h2-3,6-7,17H,1,4-5,16H2
InChIKeyVISOVADIEIUPOJ-UHFFFAOYSA-N
XLogP2.30
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-imidazole-2-carboxamide
CID 116883951
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-pyrrole-3-carboxamide
CID 116828367
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
CID 45486507
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propan-2-yl-1H-pyrazol-3-amine
CID 63048823
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole
CID 67816809

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile (CID 82299145) is 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile is N#Cc1cc(-c2ccc3c(c2)OCCCO3)[nH]c1N.
What is the InChIKey of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile?
The InChIKey is VISOVADIEIUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-8-10-6-11(17-14(10)16)9-2-3-12-13(7-9)19-5-1-4-18-12/h2-3,6-7,17H,1,4-5,16H2.
What are the key properties of 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile?
2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile has a molecular weight of 255.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 82299145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).