(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile

C10H17N5O2 — CID 164542996

IUPAC(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
SMILESC#N.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2.CHN/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);1H/b7-4+;
InChIKeyJXPYVMRJHNFEFD-KQGICBIGSA-N
MW239.28 g/mol
LogP-0.80
Rot. Bonds4

About (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile

(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile (PubChem CID 164542996) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile.

Molecular Properties

Compound Name(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
PubChem CID164542996
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile
SMILESC#N.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O
InChIInChI=1S/C9H16N4O2.CHN/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);1H/b7-4+;
InChIKeyJXPYVMRJHNFEFD-KQGICBIGSA-N
XLogP-0.80
TPSA138.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile?
The IUPAC name of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile (CID 164542996) is (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile.
What is the SMILES notation for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile?
The canonical SMILES for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile is C#N.[H]/N=C(N)/C(=C\NC1CCCOC1)C(N)=O.
What is the InChIKey of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile?
The InChIKey is JXPYVMRJHNFEFD-KQGICBIGSA-N. The full InChI is InChI=1S/C9H16N4O2.CHN/c10-8(11)7(9(12)14)4-13-6-2-1-3-15-5-6;1-2/h4,6,13H,1-3,5H2,(H3,10,11)(H2,12,14);1H/b7-4+;.
What are the key properties of (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile?
(E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile has a molecular weight of 239.28 g/mol, XLogP of -0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-carbamimidoyl-3-(oxan-3-ylamino)prop-2-enamide;formonitrile is sourced from PubChem (CID 164542996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).