(2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine

C11H16ClIN2 — CID 130286504

IUPAC(2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine
SMILESC=C(N)/C=C(/I)CN/C(C)=C/C=C(\C)Cl
InChIInChI=1S/C11H16ClIN2/c1-8(12)4-5-10(3)15-7-11(13)6-9(2)14/h4-6,15H,2,7,14H2,1,3H3/b8-4+,10-5+,11-6+
InChIKeyWJPLTGWJKSBPIN-CQVKHFPTSA-N
MW338.62 g/mol
LogP3.41
Rot. Bonds5

About (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine

(2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine (PubChem CID 130286504) has the molecular formula C11H16ClIN2 and a molecular weight of 338.62 g/mol. Its IUPAC name is (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine.

Molecular Properties

Compound Name(2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine
PubChem CID130286504
Molecular FormulaC11H16ClIN2
Molecular Weight338.62 g/mol
Exact Mass338.00
IUPAC Name(2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine
SMILESC=C(N)/C=C(/I)CN/C(C)=C/C=C(\C)Cl
InChIInChI=1S/C11H16ClIN2/c1-8(12)4-5-10(3)15-7-11(13)6-9(2)14/h4-6,15H,2,7,14H2,1,3H3/b8-4+,10-5+,11-6+
InChIKeyWJPLTGWJKSBPIN-CQVKHFPTSA-N
XLogP3.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine?
The IUPAC name of (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine (CID 130286504) is (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine.
What is the SMILES notation for (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine?
The canonical SMILES for (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine is C=C(N)/C=C(/I)CN/C(C)=C/C=C(\C)Cl.
What is the InChIKey of (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine?
The InChIKey is WJPLTGWJKSBPIN-CQVKHFPTSA-N. The full InChI is InChI=1S/C11H16ClIN2/c1-8(12)4-5-10(3)15-7-11(13)6-9(2)14/h4-6,15H,2,7,14H2,1,3H3/b8-4+,10-5+,11-6+.
What are the key properties of (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine?
(2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine has a molecular weight of 338.62 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-N-[(2E,4E)-5-chlorohexa-2,4-dien-2-yl]-2-iodopenta-2,4-diene-1,4-diamine is sourced from PubChem (CID 130286504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).