(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide

C18H16N2O5 — CID 26712426

IUPAC(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H16N2O5/c21-18(8-5-13-3-1-4-15(11-13)20(22)23)19-14-6-7-16-17(12-14)25-10-2-9-24-16/h1,3-8,11-12H,2,9-10H2,(H,19,21)/b8-5+
InChIKeyDXRBSKXWXUGQTC-VMPITWQZSA-N
MW340.34 g/mol
LogP3.41
Rot. Bonds4

About (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 26712426) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID26712426
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H16N2O5/c21-18(8-5-13-3-1-4-15(11-13)20(22)23)19-14-6-7-16-17(12-14)25-10-2-9-24-16/h1,3-8,11-12H,2,9-10H2,(H,19,21)/b8-5+
InChIKeyDXRBSKXWXUGQTC-VMPITWQZSA-N
XLogP3.41
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
CID 26712317
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 677889
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
(E)-3-(3-nitrophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]prop-2-enamide
CID 38175952

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 26712426) is (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is DXRBSKXWXUGQTC-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-18(8-5-13-3-1-4-15(11-13)20(22)23)19-14-6-7-16-17(12-14)25-10-2-9-24-16/h1,3-8,11-12H,2,9-10H2,(H,19,21)/b8-5+.
What are the key properties of (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 340.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 26712426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).