(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide

C12H15N3O4 — CID 43156032

IUPAC(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
SMILESN/C(CC(=O)Nc1ccc2c(c1)OCCCO2)=N\O
InChIInChI=1S/C12H15N3O4/c13-11(15-17)7-12(16)14-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6,17H,1,4-5,7H2,(H2,13,15)(H,14,16)
InChIKeyRGFIUAVNUATOCK-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.92
Rot. Bonds3

About (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide

(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide (PubChem CID 43156032) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide.

Molecular Properties

Compound Name(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
PubChem CID43156032
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide
SMILESN/C(CC(=O)Nc1ccc2c(c1)OCCCO2)=N\O
InChIInChI=1S/C12H15N3O4/c13-11(15-17)7-12(16)14-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6,17H,1,4-5,7H2,(H2,13,15)(H,14,16)
InChIKeyRGFIUAVNUATOCK-UHFFFAOYSA-N
XLogP0.92
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N'-hydroxypropanimidamide
CID 77025813
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925440
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanamide
CID 79200438
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethoxy]acetic acid
CID 2809500
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide?
The IUPAC name of (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide (CID 43156032) is (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide.
What is the SMILES notation for (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide?
The canonical SMILES for (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide is N/C(CC(=O)Nc1ccc2c(c1)OCCCO2)=N\O.
What is the InChIKey of (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide?
The InChIKey is RGFIUAVNUATOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-11(15-17)7-12(16)14-8-2-3-9-10(6-8)19-5-1-4-18-9/h2-3,6,17H,1,4-5,7H2,(H2,13,15)(H,14,16).
What are the key properties of (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide?
(3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide has a molecular weight of 265.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxyiminopropanamide is sourced from PubChem (CID 43156032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).