3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine

C22H16N4O4 — CID 91282547

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine
SMILESO=[N+]([O-])c1cccc(Nc2ccc3c(C=Cc4ccc5c(c4)OCO5)n[nH]c3c2)c1
InChIInChI=1S/C22H16N4O4/c27-26(28)17-3-1-2-15(11-17)23-16-6-7-18-19(24-25-20(18)12-16)8-4-14-5-9-21-22(10-14)30-13-29-21/h1-12,23H,13H2,(H,24,25)
InChIKeyLKMRINJSWDMSKN-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.11
Rot. Bonds5

About 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine (PubChem CID 91282547) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine
PubChem CID91282547
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine
SMILESO=[N+]([O-])c1cccc(Nc2ccc3c(C=Cc4ccc5c(c4)OCO5)n[nH]c3c2)c1
InChIInChI=1S/C22H16N4O4/c27-26(28)17-3-1-2-15(11-17)23-16-6-7-18-19(24-25-20(18)12-16)8-4-14-5-9-21-22(10-14)30-13-29-21/h1-12,23H,13H2,(H,24,25)
InChIKeyLKMRINJSWDMSKN-UHFFFAOYSA-N
XLogP5.11
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-methyl-N-(3-nitrophenyl)-1H-indazol-6-amine
CID 22978134
N-[3-[[3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
CID 69370278
2-(2,6-difluorophenyl)-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]amino]phenyl]acetamide
CID 134149402
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-(3-nitrophenyl)propanamide
CID 2466995
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
3-(6-nitro-1H-indazol-3-yl)prop-2-enamide
CID 169482793
3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N,7-dimethyl-N-(3-nitrophenyl)-6,7-dihydro-2,1λ2-benzazastannol-6-amine
CID 142037667

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine (CID 91282547) is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine is O=[N+]([O-])c1cccc(Nc2ccc3c(C=Cc4ccc5c(c4)OCO5)n[nH]c3c2)c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine?
The InChIKey is LKMRINJSWDMSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-26(28)17-3-1-2-15(11-17)23-16-6-7-18-19(24-25-20(18)12-16)8-4-14-5-9-21-22(10-14)30-13-29-21/h1-12,23H,13H2,(H,24,25).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine?
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine has a molecular weight of 400.39 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-N-(3-nitrophenyl)-1H-indazol-6-amine is sourced from PubChem (CID 91282547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).