(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile

C11H11ClN4 — CID 58496252

IUPAC(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
SMILESN#C/C=C1\NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H11ClN4/c12-10-2-1-9(7-15-10)8-16-6-5-14-11(16)3-4-13/h1-3,7,14H,5-6,8H2/b11-3+
InChIKeyKRDOQTGTCHDIKP-QDEBKDIKSA-N
MW234.69 g/mol
LogP1.51
Rot. Bonds2

About (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile

(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile (PubChem CID 58496252) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
PubChem CID58496252
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
SMILESN#C/C=C1\NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H11ClN4/c12-10-2-1-9(7-15-10)8-16-6-5-14-11(16)3-4-13/h1-3,7,14H,5-6,8H2/b11-3+
InChIKeyKRDOQTGTCHDIKP-QDEBKDIKSA-N
XLogP1.51
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile (CID 58496252) is (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile is N#C/C=C1\NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile?
The InChIKey is KRDOQTGTCHDIKP-QDEBKDIKSA-N. The full InChI is InChI=1S/C11H11ClN4/c12-10-2-1-9(7-15-10)8-16-6-5-14-11(16)3-4-13/h1-3,7,14H,5-6,8H2/b11-3+.
What are the key properties of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile?
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile has a molecular weight of 234.69 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 58496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).