benzamide;4-methanimidoylbenzene-1,2,3-triol

C14H14N2O4 — CID 142869641

IUPACbenzamide;4-methanimidoylbenzene-1,2,3-triol
SMILESNC(=O)c1ccccc1.[H]/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C7H7NO3.C7H7NO/c8-3-4-1-2-5(9)7(11)6(4)10;8-7(9)6-4-2-1-3-5-6/h1-3,8-11H;1-5H,(H2,8,9)/b8-3+;
InChIKeyRAKBXNXBZGZHLA-DCDCITSCSA-N
MW274.28 g/mol
LogP1.59
Rot. Bonds2

About benzamide;4-methanimidoylbenzene-1,2,3-triol

benzamide;4-methanimidoylbenzene-1,2,3-triol (PubChem CID 142869641) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is benzamide;4-methanimidoylbenzene-1,2,3-triol.

Molecular Properties

Compound Namebenzamide;4-methanimidoylbenzene-1,2,3-triol
PubChem CID142869641
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namebenzamide;4-methanimidoylbenzene-1,2,3-triol
SMILESNC(=O)c1ccccc1.[H]/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C7H7NO3.C7H7NO/c8-3-4-1-2-5(9)7(11)6(4)10;8-7(9)6-4-2-1-3-5-6/h1-3,8-11H;1-5H,(H2,8,9)/b8-3+;
InChIKeyRAKBXNXBZGZHLA-DCDCITSCSA-N
XLogP1.59
TPSA127.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzamide;4-methanimidoylbenzene-1,2,3-triol?
The IUPAC name of benzamide;4-methanimidoylbenzene-1,2,3-triol (CID 142869641) is benzamide;4-methanimidoylbenzene-1,2,3-triol.
What is the SMILES notation for benzamide;4-methanimidoylbenzene-1,2,3-triol?
The canonical SMILES for benzamide;4-methanimidoylbenzene-1,2,3-triol is NC(=O)c1ccccc1.[H]/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of benzamide;4-methanimidoylbenzene-1,2,3-triol?
The InChIKey is RAKBXNXBZGZHLA-DCDCITSCSA-N. The full InChI is InChI=1S/C7H7NO3.C7H7NO/c8-3-4-1-2-5(9)7(11)6(4)10;8-7(9)6-4-2-1-3-5-6/h1-3,8-11H;1-5H,(H2,8,9)/b8-3+;.
What are the key properties of benzamide;4-methanimidoylbenzene-1,2,3-triol?
benzamide;4-methanimidoylbenzene-1,2,3-triol has a molecular weight of 274.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;4-methanimidoylbenzene-1,2,3-triol is sourced from PubChem (CID 142869641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).