(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate

C13H9ClNO4- — CID 9353089

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1cc(Cl)c2c(c1)OCCCO2)C(=O)[O-]
InChIInChI=1S/C13H10ClNO4/c14-10-5-8(4-9(7-15)13(16)17)6-11-12(10)19-3-1-2-18-11/h4-6H,1-3H2,(H,16,17)/p-1/b9-4+
InChIKeyBZMIKEUGNVPWEC-RUDMXATFSA-M
MW278.67 g/mol
LogP1.16
Rot. Bonds2

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate (PubChem CID 9353089) has the molecular formula C13H9ClNO4- and a molecular weight of 278.67 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
PubChem CID9353089
Molecular FormulaC13H9ClNO4-
Molecular Weight278.67 g/mol
Exact Mass278.02
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1cc(Cl)c2c(c1)OCCCO2)C(=O)[O-]
InChIInChI=1S/C13H10ClNO4/c14-10-5-8(4-9(7-15)13(16)17)6-11-12(10)19-3-1-2-18-11/h4-6H,1-3H2,(H,16,17)/p-1/b9-4+
InChIKeyBZMIKEUGNVPWEC-RUDMXATFSA-M
XLogP1.16
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 9353125
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 78810337
(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 78810334
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9353188
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 27686319
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(2-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 9365656
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 71901989
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 9186304
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
4-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 9341514
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate (CID 9353089) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate is N#C/C(=C\c1cc(Cl)c2c(c1)OCCCO2)C(=O)[O-].
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate?
The InChIKey is BZMIKEUGNVPWEC-RUDMXATFSA-M. The full InChI is InChI=1S/C13H10ClNO4/c14-10-5-8(4-9(7-15)13(16)17)6-11-12(10)19-3-1-2-18-11/h4-6H,1-3H2,(H,16,17)/p-1/b9-4+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate has a molecular weight of 278.67 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 9353089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).