benzene-1,3-diamine;perchloric acid

C6H9ClN2O4 — CID 71405376

IUPACbenzene-1,3-diamine;perchloric acid
SMILESNc1cccc(N)c1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C6H8N2.ClHO4/c7-5-2-1-3-6(8)4-5;2-1(3,4)5/h1-4H,7-8H2;(H,2,3,4,5)
InChIKeyBZWROHOXEWZENX-UHFFFAOYSA-N
MW208.60 g/mol
LogP-3.27
Rot. Bonds

About benzene-1,3-diamine;perchloric acid

benzene-1,3-diamine;perchloric acid (PubChem CID 71405376) has the molecular formula C6H9ClN2O4 and a molecular weight of 208.60 g/mol. Its IUPAC name is benzene-1,3-diamine;perchloric acid.

Molecular Properties

Compound Namebenzene-1,3-diamine;perchloric acid
PubChem CID71405376
Molecular FormulaC6H9ClN2O4
Molecular Weight208.60 g/mol
Exact Mass208.03
IUPAC Namebenzene-1,3-diamine;perchloric acid
SMILESNc1cccc(N)c1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C6H8N2.ClHO4/c7-5-2-1-3-6(8)4-5;2-1(3,4)5/h1-4H,7-8H2;(H,2,3,4,5)
InChIKeyBZWROHOXEWZENX-UHFFFAOYSA-N
XLogP-3.27
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.60
LogP ≤ 5-3.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diamine
CID 7935
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydrate
CID 133188498
benzene-1,3-diamine;hydron;dichloride
CID 74764421
benzene-1,3-diamine;naphthalene-1,5-diamine
CID 139435132
benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
CID 162067267
3-aminophenol;4-aminophenol;benzene-1,3-diamine;benzene-1,4-diamine
CID 174818324
3-aminophenol;molecular nitrogen
CID 174840874
3-aminobenzenethiol;methanol
CID 145250249
4-chloroaniline;perchloric acid
CID 71351222
3-(3-aminophenyl)aniline;sulfane
CID 175159845

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;perchloric acid?
The IUPAC name of benzene-1,3-diamine;perchloric acid (CID 71405376) is benzene-1,3-diamine;perchloric acid.
What is the SMILES notation for benzene-1,3-diamine;perchloric acid?
The canonical SMILES for benzene-1,3-diamine;perchloric acid is Nc1cccc(N)c1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of benzene-1,3-diamine;perchloric acid?
The InChIKey is BZWROHOXEWZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.ClHO4/c7-5-2-1-3-6(8)4-5;2-1(3,4)5/h1-4H,7-8H2;(H,2,3,4,5).
What are the key properties of benzene-1,3-diamine;perchloric acid?
benzene-1,3-diamine;perchloric acid has a molecular weight of 208.60 g/mol, XLogP of -3.27, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;perchloric acid is sourced from PubChem (CID 71405376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).