N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine

C9H10N2O3 — CID 53397824

IUPACN-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine
SMILESNCC(=NO)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10N2O3/c10-4-7(11-12)6-1-2-8-9(3-6)14-5-13-8/h1-3,12H,4-5,10H2
InChIKeyKVUKFJRNPHKYHF-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.55
Rot. Bonds2

About N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine

N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine (PubChem CID 53397824) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine
PubChem CID53397824
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC NameN-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine
SMILESNCC(=NO)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H10N2O3/c10-4-7(11-12)6-1-2-8-9(3-6)14-5-13-8/h1-3,12H,4-5,10H2
InChIKeyKVUKFJRNPHKYHF-UHFFFAOYSA-N
XLogP0.55
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxyiminopropanoic acid
CID 170871582
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76929094
N-(2-amino-2-hydroxyiminoethyl)-N-ethyl-1,3-benzodioxole-5-carboxamide
CID 76929458
N'-hydrazinyl-1,3-benzodioxole-5-carboximidamide
CID 144611509
CID 59303845
CID 59303845
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
N-[[1-(aminomethyl)cyclobutyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 115267482
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 77038854
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine (CID 53397824) is N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine is NCC(=NO)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine?
The InChIKey is KVUKFJRNPHKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-4-7(11-12)6-1-2-8-9(3-6)14-5-13-8/h1-3,12H,4-5,10H2.
What are the key properties of N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine?
N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine has a molecular weight of 194.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(1,3-benzodioxol-5-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 53397824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).