N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide

C9H12ClN3O — CID 165133968

IUPACN-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide
SMILESC=N/C(Cl)=C\C(=N/C)NC(=O)C1CC1
InChIInChI=1S/C9H12ClN3O/c1-11-7(10)5-8(12-2)13-9(14)6-3-4-6/h5-6H,1,3-4H2,2H3,(H,12,13,14)/b7-5-
InChIKeyYJKSWOAECXKROC-ALCCZGGFSA-N
MW213.67 g/mol
LogP1.32
Rot. Bonds3

About N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide

N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide (PubChem CID 165133968) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide
PubChem CID165133968
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC NameN-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide
SMILESC=N/C(Cl)=C\C(=N/C)NC(=O)C1CC1
InChIInChI=1S/C9H12ClN3O/c1-11-7(10)5-8(12-2)13-9(14)6-3-4-6/h5-6H,1,3-4H2,2H3,(H,12,13,14)/b7-5-
InChIKeyYJKSWOAECXKROC-ALCCZGGFSA-N
XLogP1.32
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide (CID 165133968) is N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide is C=N/C(Cl)=C\C(=N/C)NC(=O)C1CC1.
What is the InChIKey of N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide?
The InChIKey is YJKSWOAECXKROC-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-11-7(10)5-8(12-2)13-9(14)6-3-4-6/h5-6H,1,3-4H2,2H3,(H,12,13,14)/b7-5-.
What are the key properties of N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide?
N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide has a molecular weight of 213.67 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[(E)-2-chloro-2-(methylideneamino)ethenyl]-N-methylcarbonimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 165133968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).