N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride

C7H11ClN4O — CID 174110642

IUPACN-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride
SMILESC=CN/C(N=C(C)Cl)=C(\N)C(N)=O
InChIInChI=1S/C7H11ClN4O/c1-3-11-7(12-4(2)8)5(9)6(10)13/h3,11H,1,9H2,2H3,(H2,10,13)/b7-5+,12-4?
InChIKeyIRYBATGFTZZMTH-GNRKCLAOSA-N
MW202.65 g/mol
LogP-0.01
Rot. Bonds4

About N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride

N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride (PubChem CID 174110642) has the molecular formula C7H11ClN4O and a molecular weight of 202.65 g/mol. Its IUPAC name is N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride
PubChem CID174110642
Molecular FormulaC7H11ClN4O
Molecular Weight202.65 g/mol
Exact Mass202.06
IUPAC NameN-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride
SMILESC=CN/C(N=C(C)Cl)=C(\N)C(N)=O
InChIInChI=1S/C7H11ClN4O/c1-3-11-7(12-4(2)8)5(9)6(10)13/h3,11H,1,9H2,2H3,(H2,10,13)/b7-5+,12-4?
InChIKeyIRYBATGFTZZMTH-GNRKCLAOSA-N
XLogP-0.01
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.65
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethenylamino)-2-methyliminoacetyl chloride
CID 123840567
2-methylprop-2-enamide;prop-2-enoyl chloride
CID 174876854
but-3-en-2-one;N-ethenylacetamide
CID 139410839
(E)-1-N-ethenyl-1-(ethylideneamino)-3-iminoprop-1-ene-1,2-diamine
CID 176548203
but-2-enoyl chloride;2-methylprop-2-enamide
CID 174791232
(Z)-N-ethenylbut-2-enamide
CID 121258309
2-[1-(ethenylamino)ethenyl]guanidine
CID 147890387
ethenol;2-methylprop-2-enamide
CID 87880771
1-ethenyl-3-ethylideneurea
CID 140971164
(2E)-4-chloro-2-methylpenta-2,4-dienamide
CID 88966274
acetamide;prop-2-enamide
CID 158566181
N-(diaminomethylidene)carbamoyl chloride;methyl acetate
CID 174612836

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride?
The IUPAC name of N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride (CID 174110642) is N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride.
What is the SMILES notation for N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride?
The canonical SMILES for N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride is C=CN/C(N=C(C)Cl)=C(\N)C(N)=O.
What is the InChIKey of N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride?
The InChIKey is IRYBATGFTZZMTH-GNRKCLAOSA-N. The full InChI is InChI=1S/C7H11ClN4O/c1-3-11-7(12-4(2)8)5(9)6(10)13/h3,11H,1,9H2,2H3,(H2,10,13)/b7-5+,12-4?.
What are the key properties of N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride?
N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride has a molecular weight of 202.65 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,3-diamino-1-(ethenylamino)-3-oxoprop-1-enyl]ethanimidoyl chloride is sourced from PubChem (CID 174110642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).