N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride

C11H15ClN2 — CID 118680305

IUPACN-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride
SMILESCC/C(C)=c1\cc[nH]\c1=C\N=C(/C)Cl
InChIInChI=1S/C11H15ClN2/c1-4-8(2)10-5-6-13-11(10)7-14-9(3)12/h5-7,13H,4H2,1-3H3/b10-8+,11-7+,14-9+
InChIKeyVRNFKQQOTUCDNE-ZZBXQGTNSA-N
MW210.71 g/mol
LogP1.99
Rot. Bonds2

About N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride

N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride (PubChem CID 118680305) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride
PubChem CID118680305
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC NameN-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride
SMILESCC/C(C)=c1\cc[nH]\c1=C\N=C(/C)Cl
InChIInChI=1S/C11H15ClN2/c1-4-8(2)10-5-6-13-11(10)7-14-9(3)12/h5-7,13H,4H2,1-3H3/b10-8+,11-7+,14-9+
InChIKeyVRNFKQQOTUCDNE-ZZBXQGTNSA-N
XLogP1.99
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride?
The IUPAC name of N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride (CID 118680305) is N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride.
What is the SMILES notation for N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride?
The canonical SMILES for N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride is CC/C(C)=c1\cc[nH]\c1=C\N=C(/C)Cl.
What is the InChIKey of N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride?
The InChIKey is VRNFKQQOTUCDNE-ZZBXQGTNSA-N. The full InChI is InChI=1S/C11H15ClN2/c1-4-8(2)10-5-6-13-11(10)7-14-9(3)12/h5-7,13H,4H2,1-3H3/b10-8+,11-7+,14-9+.
What are the key properties of N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride?
N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride has a molecular weight of 210.71 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3E)-3-butan-2-ylidene-1H-pyrrol-2-ylidene]methyl]ethanimidoyl chloride is sourced from PubChem (CID 118680305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).