(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C18H29N3O3 — CID 153395976

IUPAC(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC/C=C(\C)O.CC1CCc2cc3c(c(NC(N)=O)c21)CCC3.NO
InChIInChI=1S/C14H18N2O.C4H8O.H3NO/c1-8-5-6-10-7-9-3-2-4-11(9)13(12(8)10)16-14(15)17;1-3-4(2)5;1-2/h7-8H,2-6H2,1H3,(H3,15,16,17);3,5H,1-2H3;2H,1H2/b;4-3+;
InChIKeyZIVQLKKDEUVVBH-ITDJAWRYSA-N
MW335.45 g/mol
LogP3.52
Rot. Bonds1

About (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 153395976) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID153395976
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC/C=C(\C)O.CC1CCc2cc3c(c(NC(N)=O)c21)CCC3.NO
InChIInChI=1S/C14H18N2O.C4H8O.H3NO/c1-8-5-6-10-7-9-3-2-4-11(9)13(12(8)10)16-14(15)17;1-3-4(2)5;1-2/h7-8H,2-6H2,1H3,(H3,15,16,17);3,5H,1-2H3;2H,1H2/b;4-3+;
InChIKeyZIVQLKKDEUVVBH-ITDJAWRYSA-N
XLogP3.52
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 154660432
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 156755512
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522787
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
1-[S-[(6S)-6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-N-tritylsulfonimidoyl]-3-[(3R)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165370404
4-amino-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 146503652
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522980
methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
CID 154662052
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 153395976) is (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is C/C=C(\C)O.CC1CCc2cc3c(c(NC(N)=O)c21)CCC3.NO.
What is the InChIKey of (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is ZIVQLKKDEUVVBH-ITDJAWRYSA-N. The full InChI is InChI=1S/C14H18N2O.C4H8O.H3NO/c1-8-5-6-10-7-9-3-2-4-11(9)13(12(8)10)16-14(15)17;1-3-4(2)5;1-2/h7-8H,2-6H2,1H3,(H3,15,16,17);3,5H,1-2H3;2H,1H2/b;4-3+;.
What are the key properties of (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 335.45 g/mol, XLogP of 3.52, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 153395976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).