acetic acid;benzene-1,2-diamine

C14H24N2O8 — CID 67787232

IUPACacetic acid;benzene-1,2-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Nc1ccccc1N
InChIInChI=1S/C6H8N2.4C2H4O2/c7-5-3-1-2-4-6(5)8;4*1-2(3)4/h1-4H,7-8H2;4*1H3,(H,3,4)
InChIKeyLRSAWRZHGQQHBJ-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.21
Rot. Bonds

About acetic acid;benzene-1,2-diamine

acetic acid;benzene-1,2-diamine (PubChem CID 67787232) has the molecular formula C14H24N2O8 and a molecular weight of 348.35 g/mol. Its IUPAC name is acetic acid;benzene-1,2-diamine.

Molecular Properties

Compound Nameacetic acid;benzene-1,2-diamine
PubChem CID67787232
Molecular FormulaC14H24N2O8
Molecular Weight348.35 g/mol
Exact Mass348.15
IUPAC Nameacetic acid;benzene-1,2-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Nc1ccccc1N
InChIInChI=1S/C6H8N2.4C2H4O2/c7-5-3-1-2-4-6(5)8;4*1-2(3)4/h1-4H,7-8H2;4*1H3,(H,3,4)
InChIKeyLRSAWRZHGQQHBJ-UHFFFAOYSA-N
XLogP1.21
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

p-Aminophenylmercuric acetate
CID 16682983
1,4-Benzenediamine ethanedioate
CID 44111
Aminophenylmercuric acetate
CID 16683704
Aniline acetate
CID 6452954
Iron, bis(1,2-benzenediamine-N,N')(ethanedioato(2-)-O,O')-, (OC-6-22)-
CID 53168
Iron, (1,2-benzenediamine-N,N')(ethanedioato(2-)-O,O')-
CID 54597
1,3-Benzenediamine, 4-(2-phenyldiazenyl)-, acetate (1:1)
CID 160079
Benzenamine, N-(acetyloxy)-
CID 153367
Phenylazanium acetate
CID 5743228
Aniline;oxalic acid
CID 6452519
(4-Aminophenyl)mercury(1+) acetate
CID 9906466
Aniline oxalate
CID 71443120

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene-1,2-diamine?
The IUPAC name of acetic acid;benzene-1,2-diamine (CID 67787232) is acetic acid;benzene-1,2-diamine.
What is the SMILES notation for acetic acid;benzene-1,2-diamine?
The canonical SMILES for acetic acid;benzene-1,2-diamine is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.Nc1ccccc1N.
What is the InChIKey of acetic acid;benzene-1,2-diamine?
The InChIKey is LRSAWRZHGQQHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.4C2H4O2/c7-5-3-1-2-4-6(5)8;4*1-2(3)4/h1-4H,7-8H2;4*1H3,(H,3,4).
What are the key properties of acetic acid;benzene-1,2-diamine?
acetic acid;benzene-1,2-diamine has a molecular weight of 348.35 g/mol, XLogP of 1.21, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene-1,2-diamine is sourced from PubChem (CID 67787232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).