3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide

C11H13N3O5-2 — CID 163160934

IUPAC3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc(N([O-])[O-])c(C)c(N(O)O)c1
InChIInChI=1S/C11H13N3O5/c1-3-4-12-11(15)8-5-9(13(16)17)7(2)10(6-8)14(18)19/h3,5-6,16-17H,1,4H2,2H3,(H,12,15)/q-2
InChIKeyVRCWGSLRSGCXSI-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.30
Rot. Bonds5

About 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide

3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide (PubChem CID 163160934) has the molecular formula C11H13N3O5-2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide
PubChem CID163160934
Molecular FormulaC11H13N3O5-2
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cc(N([O-])[O-])c(C)c(N(O)O)c1
InChIInChI=1S/C11H13N3O5/c1-3-4-12-11(15)8-5-9(13(16)17)7(2)10(6-8)14(18)19/h3,5-6,16-17H,1,4H2,2H3,(H,12,15)/q-2
InChIKeyVRCWGSLRSGCXSI-UHFFFAOYSA-N
XLogP1.30
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide?
The IUPAC name of 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide (CID 163160934) is 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide?
The canonical SMILES for 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide is C=CCNC(=O)c1cc(N([O-])[O-])c(C)c(N(O)O)c1.
What is the InChIKey of 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide?
The InChIKey is VRCWGSLRSGCXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-3-4-12-11(15)8-5-9(13(16)17)7(2)10(6-8)14(18)19/h3,5-6,16-17H,1,4H2,2H3,(H,12,15)/q-2.
What are the key properties of 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide?
3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide has a molecular weight of 267.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxyamino)-5-(dioxidoamino)-4-methyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 163160934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).