3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide

C17H15N3O7 — CID 56642883

IUPAC3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H15N3O7/c21-13-3-1-10(5-14(13)22)2-4-17(23)19-18-8-11-6-15-16(27-9-26-15)7-12(11)20(24)25/h1,3,5-8,21-22H,2,4,9H2,(H,19,23)/b18-8+
InChIKeyJSDHSJVUINYUGH-QGMBQPNBSA-N
MW373.32 g/mol
LogP1.82
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide

3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide (PubChem CID 56642883) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
PubChem CID56642883
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
SMILESO=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H15N3O7/c21-13-3-1-10(5-14(13)22)2-4-17(23)19-18-8-11-6-15-16(27-9-26-15)7-12(11)20(24)25/h1,3,5-8,21-22H,2,4,9H2,(H,19,23)/b18-8+
InChIKeyJSDHSJVUINYUGH-QGMBQPNBSA-N
XLogP1.82
TPSA143.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

LASSBio-881
CID 135779789
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
N'-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylidene]-1,3-benzodioxole-5-carbohydrazide
CID 135426215
2-(2,3-dimethylphenoxy)-N'-({6-nitro-1,3-benzodioxol-5-yl}methylene)acetohydrazide
CID 5453775
4-{2-[(6-Nitro-1,3-dioxaindan-5-yl)methylidene]hydrazin-1-yl}benzoic acid
CID 9620872
N'~1~,N'~7~-bis[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylidene]heptanedihydrazide
CID 9658158
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]-2-phenoxyacetohydrazide
CID 6877204
Benzo[1,3]dioxole-5-carboxylic acid (6-nitro-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 6900605
2-(2,6-dimethylphenoxy)-N'-[(6-nitro-1,3-benzodioxol-5-yl)methylene]acetohydrazide
CID 6893136
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6881954
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6881958

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide (CID 56642883) is 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is O=C(CCc1ccc(O)c(O)c1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
The InChIKey is JSDHSJVUINYUGH-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H15N3O7/c21-13-3-1-10(5-14(13)22)2-4-17(23)19-18-8-11-6-15-16(27-9-26-15)7-12(11)20(24)25/h1,3,5-8,21-22H,2,4,9H2,(H,19,23)/b18-8+.
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide?
3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide has a molecular weight of 373.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide is sourced from PubChem (CID 56642883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).