(Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine

C11H17IN2 — CID 89113778

IUPAC(Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine
SMILESCC(C)(C)C(/C=C\N)=C1\C=CNC1I
InChIInChI=1S/C11H17IN2/c1-11(2,3)9(4-6-13)8-5-7-14-10(8)12/h4-7,10,14H,13H2,1-3H3/b6-4-,9-8+
InChIKeyZFHGNXPYTKDQKV-LJWGDIBWSA-N
MW304.18 g/mol
LogP2.68
Rot. Bonds1

About (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine

(Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine (PubChem CID 89113778) has the molecular formula C11H17IN2 and a molecular weight of 304.18 g/mol. Its IUPAC name is (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine.

Molecular Properties

Compound Name(Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine
PubChem CID89113778
Molecular FormulaC11H17IN2
Molecular Weight304.18 g/mol
Exact Mass304.04
IUPAC Name(Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine
SMILESCC(C)(C)C(/C=C\N)=C1\C=CNC1I
InChIInChI=1S/C11H17IN2/c1-11(2,3)9(4-6-13)8-5-7-14-10(8)12/h4-7,10,14H,13H2,1-3H3/b6-4-,9-8+
InChIKeyZFHGNXPYTKDQKV-LJWGDIBWSA-N
XLogP2.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine?
The IUPAC name of (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine (CID 89113778) is (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine.
What is the SMILES notation for (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine?
The canonical SMILES for (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine is CC(C)(C)C(/C=C\N)=C1\C=CNC1I.
What is the InChIKey of (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine?
The InChIKey is ZFHGNXPYTKDQKV-LJWGDIBWSA-N. The full InChI is InChI=1S/C11H17IN2/c1-11(2,3)9(4-6-13)8-5-7-14-10(8)12/h4-7,10,14H,13H2,1-3H3/b6-4-,9-8+.
What are the key properties of (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine?
(Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine has a molecular weight of 304.18 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-(2-iodo-1,2-dihydropyrrol-3-ylidene)-4,4-dimethylpent-1-en-1-amine is sourced from PubChem (CID 89113778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).