N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide

C9H11ClN6O — CID 173471345

IUPACN'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide
SMILESC=C(C(=O)n1ccnc1)C(N)=N/C(N)=C(\N)Cl
InChIInChI=1S/C9H11ClN6O/c1-5(7(12)15-8(13)6(10)11)9(17)16-3-2-14-4-16/h2-4H,1,11,13H2,(H2,12,15)/b8-6-
InChIKeyVGOFDLHHQBILTB-VURMDHGXSA-N
MW254.68 g/mol
LogP-0.28
Rot. Bonds3

About N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide

N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide (PubChem CID 173471345) has the molecular formula C9H11ClN6O and a molecular weight of 254.68 g/mol. Its IUPAC name is N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide.

Molecular Properties

Compound NameN'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide
PubChem CID173471345
Molecular FormulaC9H11ClN6O
Molecular Weight254.68 g/mol
Exact Mass254.07
IUPAC NameN'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide
SMILESC=C(C(=O)n1ccnc1)C(N)=N/C(N)=C(\N)Cl
InChIInChI=1S/C9H11ClN6O/c1-5(7(12)15-8(13)6(10)11)9(17)16-3-2-14-4-16/h2-4H,1,11,13H2,(H2,12,15)/b8-6-
InChIKeyVGOFDLHHQBILTB-VURMDHGXSA-N
XLogP-0.28
TPSA125.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide?
The IUPAC name of N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide (CID 173471345) is N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide.
What is the SMILES notation for N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide?
The canonical SMILES for N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide is C=C(C(=O)n1ccnc1)C(N)=N/C(N)=C(\N)Cl.
What is the InChIKey of N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide?
The InChIKey is VGOFDLHHQBILTB-VURMDHGXSA-N. The full InChI is InChI=1S/C9H11ClN6O/c1-5(7(12)15-8(13)6(10)11)9(17)16-3-2-14-4-16/h2-4H,1,11,13H2,(H2,12,15)/b8-6-.
What are the key properties of N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide?
N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide has a molecular weight of 254.68 g/mol, XLogP of -0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1,2-diamino-2-chloroethenyl]-2-(imidazole-1-carbonyl)prop-2-enimidamide is sourced from PubChem (CID 173471345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).