(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide

C11H13Cl2N5O — CID 163255747

IUPAC(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide
SMILESNC(=O)/C=C(\N)c1cc(Cl)ccc1N(N)/C=C(\N)Cl
InChIInChI=1S/C11H13Cl2N5O/c12-6-1-2-9(18(17)5-10(13)15)7(3-6)8(14)4-11(16)19/h1-5H,14-15,17H2,(H2,16,19)/b8-4-,10-5-
InChIKeyGWOHCAGBTHBGBZ-AKVKBJFPSA-N
MW302.17 g/mol
LogP0.80
Rot. Bonds4

About (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide

(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide (PubChem CID 163255747) has the molecular formula C11H13Cl2N5O and a molecular weight of 302.17 g/mol. Its IUPAC name is (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide
PubChem CID163255747
Molecular FormulaC11H13Cl2N5O
Molecular Weight302.17 g/mol
Exact Mass301.05
IUPAC Name(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide
SMILESNC(=O)/C=C(\N)c1cc(Cl)ccc1N(N)/C=C(\N)Cl
InChIInChI=1S/C11H13Cl2N5O/c12-6-1-2-9(18(17)5-10(13)15)7(3-6)8(14)4-11(16)19/h1-5H,14-15,17H2,(H2,16,19)/b8-4-,10-5-
InChIKeyGWOHCAGBTHBGBZ-AKVKBJFPSA-N
XLogP0.80
TPSA124.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide?
The IUPAC name of (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide (CID 163255747) is (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide is NC(=O)/C=C(\N)c1cc(Cl)ccc1N(N)/C=C(\N)Cl.
What is the InChIKey of (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide?
The InChIKey is GWOHCAGBTHBGBZ-AKVKBJFPSA-N. The full InChI is InChI=1S/C11H13Cl2N5O/c12-6-1-2-9(18(17)5-10(13)15)7(3-6)8(14)4-11(16)19/h1-5H,14-15,17H2,(H2,16,19)/b8-4-,10-5-.
What are the key properties of (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide?
(Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide has a molecular weight of 302.17 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 (Z)-3-amino-3-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]prop-2-enamide is sourced from PubChem (CID 163255747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).