5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C15H17N3O5 — CID 163136411

IUPAC5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESCc1cccc(NC(=O)c2cc([NH+]([O-])O)cc([NH+]([O-])O)c2)c1C
InChIInChI=1S/C15H17N3O5/c1-9-4-3-5-14(10(9)2)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8,17-18,20,22H,1-2H3,(H,16,19)
InChIKeyICQMYPLIWSADTM-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.36
Rot. Bonds4

About 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163136411) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163136411
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESCc1cccc(NC(=O)c2cc([NH+]([O-])O)cc([NH+]([O-])O)c2)c1C
InChIInChI=1S/C15H17N3O5/c1-9-4-3-5-14(10(9)2)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8,17-18,20,22H,1-2H3,(H,16,19)
InChIKeyICQMYPLIWSADTM-UHFFFAOYSA-N
XLogP0.36
TPSA124.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163136411) is 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is Cc1cccc(NC(=O)c2cc([NH+]([O-])O)cc([NH+]([O-])O)c2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is ICQMYPLIWSADTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-9-4-3-5-14(10(9)2)16-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h3-8,17-18,20,22H,1-2H3,(H,16,19).
What are the key properties of 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 319.32 g/mol, XLogP of 0.36, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163136411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).