4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid

C14H12ClNO4 — CID 114603577

IUPAC4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12ClNO4/c15-9-6-11(14(17)18)16(8-9)10-2-3-12-13(7-10)20-5-1-4-19-12/h2-3,6-8H,1,4-5H2,(H,17,18)
InChIKeyITVNRGBCQVEBMC-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.99
Rot. Bonds2

About 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid

4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid (PubChem CID 114603577) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
PubChem CID114603577
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H12ClNO4/c15-9-6-11(14(17)18)16(8-9)10-2-3-12-13(7-10)20-5-1-4-19-12/h2-3,6-8H,1,4-5H2,(H,17,18)
InChIKeyITVNRGBCQVEBMC-UHFFFAOYSA-N
XLogP2.99
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 114605979
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
CID 54972758
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one
CID 115370868
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrrole-2-carboxylic acid
CID 82089762
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole
CID 63384779

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid (CID 114603577) is 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid?
The InChIKey is ITVNRGBCQVEBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c15-9-6-11(14(17)18)16(8-9)10-2-3-12-13(7-10)20-5-1-4-19-12/h2-3,6-8H,1,4-5H2,(H,17,18).
What are the key properties of 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).