[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea

C10H11N3O3 — CID 6111938

IUPAC[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea
SMILESNC(=O)N/N=C\Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H11N3O3/c11-10(14)13-12-4-3-7-1-2-8-9(5-7)16-6-15-8/h1-2,4-5H,3,6H2,(H3,11,13,14)/b12-4-
InChIKeyDPTBOHXNKBAQEQ-QCDXTXTGSA-N
MW221.22 g/mol
LogP0.61
Rot. Bonds3

About [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea

[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea (PubChem CID 6111938) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea
PubChem CID6111938
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea
SMILESNC(=O)N/N=C\Cc1ccc2c(c1)OCO2
InChIInChI=1S/C10H11N3O3/c11-10(14)13-12-4-3-7-1-2-8-9(5-7)16-6-15-8/h1-2,4-5H,3,6H2,(H3,11,13,14)/b12-4-
InChIKeyDPTBOHXNKBAQEQ-QCDXTXTGSA-N
XLogP0.61
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
1-[(E)-3-(1,3-benzodioxol-5-yl)propylideneamino]-3-methylthiourea
CID 10378187
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
[(Z)-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]thiourea
CID 5414613
4-(1,3-benzodioxol-5-ylmethylamino)-2-chlorobenzamide
CID 43736492
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea?
The IUPAC name of [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea (CID 6111938) is [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea.
What is the SMILES notation for [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea?
The canonical SMILES for [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea is NC(=O)N/N=C\Cc1ccc2c(c1)OCO2.
What is the InChIKey of [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea?
The InChIKey is DPTBOHXNKBAQEQ-QCDXTXTGSA-N. The full InChI is InChI=1S/C10H11N3O3/c11-10(14)13-12-4-3-7-1-2-8-9(5-7)16-6-15-8/h1-2,4-5H,3,6H2,(H3,11,13,14)/b12-4-.
What are the key properties of [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea?
[(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea has a molecular weight of 221.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(1,3-benzodioxol-5-yl)ethylideneamino]urea is sourced from PubChem (CID 6111938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).