(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide

C10H17N3O4 — CID 139315219

IUPAC(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C10H17N3O4/c1-13(2)4-8(3-11)9(17)12-10(5-14,6-15)7-16/h4,14-16H,5-7H2,1-2H3,(H,12,17)/b8-4+
InChIKeyLDJFCAGJTKOBKN-XBXARRHUSA-N
MW243.26 g/mol
LogP-2.21
Rot. Bonds6

About (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide

(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide (PubChem CID 139315219) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide
PubChem CID139315219
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)NC(CO)(CO)CO
InChIInChI=1S/C10H17N3O4/c1-13(2)4-8(3-11)9(17)12-10(5-14,6-15)7-16/h4,14-16H,5-7H2,1-2H3,(H,12,17)/b8-4+
InChIKeyLDJFCAGJTKOBKN-XBXARRHUSA-N
XLogP-2.21
TPSA116.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide (CID 139315219) is (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide is CN(C)/C=C(\C#N)C(=O)NC(CO)(CO)CO.
What is the InChIKey of (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide?
The InChIKey is LDJFCAGJTKOBKN-XBXARRHUSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-13(2)4-8(3-11)9(17)12-10(5-14,6-15)7-16/h4,14-16H,5-7H2,1-2H3,(H,12,17)/b8-4+.
What are the key properties of (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide?
(E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 243.26 g/mol, XLogP of -2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 139315219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).