1-N,3-N-dimethylbenzene-1,3-diamine oxide

C8H12N2O2 — CID 163521365

IUPAC1-N,3-N-dimethylbenzene-1,3-diamine oxide
SMILESC[NH+]([O-])c1cccc([NH+](C)[O-])c1
InChIInChI=1S/C8H12N2O2/c1-9(11)7-4-3-5-8(6-7)10(2)12/h3-6,9-10H,1-2H3
InChIKeyDLCKABUEKRLQAJ-UHFFFAOYSA-N
MW168.20 g/mol
LogP-1.03
Rot. Bonds2

About 1-N,3-N-dimethylbenzene-1,3-diamine oxide

1-N,3-N-dimethylbenzene-1,3-diamine oxide (PubChem CID 163521365) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-N,3-N-dimethylbenzene-1,3-diamine oxide.

Molecular Properties

Compound Name1-N,3-N-dimethylbenzene-1,3-diamine oxide
PubChem CID163521365
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-N,3-N-dimethylbenzene-1,3-diamine oxide
SMILESC[NH+]([O-])c1cccc([NH+](C)[O-])c1
InChIInChI=1S/C8H12N2O2/c1-9(11)7-4-3-5-8(6-7)10(2)12/h3-6,9-10H,1-2H3
InChIKeyDLCKABUEKRLQAJ-UHFFFAOYSA-N
XLogP-1.03
TPSA55.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-Methylaniline
CID 7515
N-Ethylaniline
CID 7670
N-Methyl-4-nitroaniline
CID 7483
N-Butylaniline
CID 14310
N-Ethyl-4-nitroaniline
CID 19318
3-Nitroacetanilide
CID 31206
Benzenamine, N,N-dimethyl-, N-oxide
CID 950
N-Methyl-4-nitrosobenzenamine
CID 25417
3-Amino-N,N,N-trimethylbenzenaminium
CID 5579
N-ethyl-2,4-dinitroaniline
CID 77454
N,N-Dimethyl-3-nitroaniline
CID 69269
1,3-Benzenediamine, N1,N1,N3,N3-tetramethyl-
CID 89715

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethylbenzene-1,3-diamine oxide?
The IUPAC name of 1-N,3-N-dimethylbenzene-1,3-diamine oxide (CID 163521365) is 1-N,3-N-dimethylbenzene-1,3-diamine oxide.
What is the SMILES notation for 1-N,3-N-dimethylbenzene-1,3-diamine oxide?
The canonical SMILES for 1-N,3-N-dimethylbenzene-1,3-diamine oxide is C[NH+]([O-])c1cccc([NH+](C)[O-])c1.
What is the InChIKey of 1-N,3-N-dimethylbenzene-1,3-diamine oxide?
The InChIKey is DLCKABUEKRLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9(11)7-4-3-5-8(6-7)10(2)12/h3-6,9-10H,1-2H3.
What are the key properties of 1-N,3-N-dimethylbenzene-1,3-diamine oxide?
1-N,3-N-dimethylbenzene-1,3-diamine oxide has a molecular weight of 168.20 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethylbenzene-1,3-diamine oxide is sourced from PubChem (CID 163521365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).