N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol

C8H8Cl5NO3 — CID 19596815

IUPACN,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol
SMILESCCN(O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C2H7NO2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3(4)5/h12H;4-5H,2H2,1H3
InChIKeyCNGXWTPVPCJTFS-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.75
Rot. Bonds1

About N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol

N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol (PubChem CID 19596815) has the molecular formula C8H8Cl5NO3 and a molecular weight of 343.42 g/mol. Its IUPAC name is N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol.

Molecular Properties

Compound NameN,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol
PubChem CID19596815
Molecular FormulaC8H8Cl5NO3
Molecular Weight343.42 g/mol
Exact Mass340.89
IUPAC NameN,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol
SMILESCCN(O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6HCl5O.C2H7NO2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3(4)5/h12H;4-5H,2H2,1H3
InChIKeyCNGXWTPVPCJTFS-UHFFFAOYSA-N
XLogP4.75
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.75
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol?
The IUPAC name of N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol (CID 19596815) is N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol.
What is the SMILES notation for N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol?
The canonical SMILES for N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol is CCN(O)O.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol?
The InChIKey is CNGXWTPVPCJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl5O.C2H7NO2/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-3(4)5/h12H;4-5H,2H2,1H3.
What are the key properties of N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol?
N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol has a molecular weight of 343.42 g/mol, XLogP of 4.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihydroxyethanamine;2,3,4,5,6-pentachlorophenol is sourced from PubChem (CID 19596815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).