N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine

C11H11ClIN5 — CID 10474619

IUPACN-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=N1
InChIInChI=1S/C11H11ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyNSSBSDABEQYASL-UHFFFAOYSA-N
MW375.60 g/mol
LogP4.88
Rot. Bonds2

About N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine

N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 10474619) has the molecular formula C11H11ClIN5 and a molecular weight of 375.60 g/mol. Its IUPAC name is N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID10474619
Molecular FormulaC11H11ClIN5
Molecular Weight375.60 g/mol
Exact Mass374.97
IUPAC NameN-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=N1
InChIInChI=1S/C11H11ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyNSSBSDABEQYASL-UHFFFAOYSA-N
XLogP4.88
TPSA73.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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 N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine (CID 10474619) is N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine is CC1CCC(Nc2cc(N=[N+]=[N-])c(I)cc2Cl)=N1.
What is the InChIKey of N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is NSSBSDABEQYASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine?
N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 375.60 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-azido-2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 10474619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).