[4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium

C11H12ClIN5+ — CID 44577997

IUPAC[4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium
SMILESCC1CCC(Nc2cc(N=[N+]=N)c(I)cc2Cl)=N1
InChIInChI=1S/C11H12ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6,14H,2-3H2,1H3,(H,15,16)/q+1
InChIKeyHTMYQRYSBBNZPE-UHFFFAOYSA-N
MW376.61 g/mol
LogP4.12
Rot. Bonds2

About [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium

[4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium (PubChem CID 44577997) has the molecular formula C11H12ClIN5+ and a molecular weight of 376.61 g/mol. Its IUPAC name is [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium.

Molecular Properties

Compound Name[4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium
PubChem CID44577997
Molecular FormulaC11H12ClIN5+
Molecular Weight376.61 g/mol
Exact Mass375.98
IUPAC Name[4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium
SMILESCC1CCC(Nc2cc(N=[N+]=N)c(I)cc2Cl)=N1
InChIInChI=1S/C11H12ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6,14H,2-3H2,1H3,(H,15,16)/q+1
InChIKeyHTMYQRYSBBNZPE-UHFFFAOYSA-N
XLogP4.12
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium?
The IUPAC name of [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium (CID 44577997) is [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium.
What is the SMILES notation for [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium?
The canonical SMILES for [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium is CC1CCC(Nc2cc(N=[N+]=N)c(I)cc2Cl)=N1.
What is the InChIKey of [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium?
The InChIKey is HTMYQRYSBBNZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6,14H,2-3H2,1H3,(H,15,16)/q+1.
What are the key properties of [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium?
[4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium has a molecular weight of 376.61 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-iodo-5-[(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)amino]phenyl]imino-iminoazanium is sourced from PubChem (CID 44577997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).