N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine

C10H10Br4N4 — CID 52934640

IUPACN'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine
SMILESCn1c(NCCN)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C10H10Br4N4/c1-18-9-7(14)5(12)4(11)6(13)8(9)17-10(18)16-3-2-15/h2-3,15H2,1H3,(H,16,17)
InChIKeyDVPOGZSIQGTDSK-UHFFFAOYSA-N
MW505.83 g/mol
LogP3.99
Rot. Bonds3

About N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine

N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine (PubChem CID 52934640) has the molecular formula C10H10Br4N4 and a molecular weight of 505.83 g/mol. Its IUPAC name is N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine
PubChem CID52934640
Molecular FormulaC10H10Br4N4
Molecular Weight505.83 g/mol
Exact Mass501.76
IUPAC NameN'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine
SMILESCn1c(NCCN)nc2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C10H10Br4N4/c1-18-9-7(14)5(12)4(11)6(13)8(9)17-10(18)16-3-2-15/h2-3,15H2,1H3,(H,16,17)
InChIKeyDVPOGZSIQGTDSK-UHFFFAOYSA-N
XLogP3.99
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.83
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine (CID 52934640) is N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine is Cn1c(NCCN)nc2c(Br)c(Br)c(Br)c(Br)c21.
What is the InChIKey of N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine?
The InChIKey is DVPOGZSIQGTDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br4N4/c1-18-9-7(14)5(12)4(11)6(13)8(9)17-10(18)16-3-2-15/h2-3,15H2,1H3,(H,16,17).
What are the key properties of N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine?
N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine has a molecular weight of 505.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7-tetrabromo-1-methylbenzimidazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 52934640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).