dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate

C20H16N2O9 — CID 27667592

IUPACdimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(C(=O)OC)c1
InChIInChI=1S/C20H16N2O9/c1-28-19(24)12-5-13(20(25)29-2)7-14(6-12)21-18(23)4-3-11-8-16-17(31-10-30-16)9-15(11)22(26)27/h3-9H,10H2,1-2H3,(H,21,23)/b4-3+
InChIKeyVFGDQIKEZZSNGO-ONEGZZNKSA-N
MW428.35 g/mol
LogP2.55
Rot. Bonds6

About dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 27667592) has the molecular formula C20H16N2O9 and a molecular weight of 428.35 g/mol. Its IUPAC name is dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
PubChem CID27667592
Molecular FormulaC20H16N2O9
Molecular Weight428.35 g/mol
Exact Mass428.09
IUPAC Namedimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(C(=O)OC)c1
InChIInChI=1S/C20H16N2O9/c1-28-19(24)12-5-13(20(25)29-2)7-14(6-12)21-18(23)4-3-11-8-16-17(31-10-30-16)9-15(11)22(26)27/h3-9H,10H2,1-2H3,(H,21,23)/b4-3+
InChIKeyVFGDQIKEZZSNGO-ONEGZZNKSA-N
XLogP2.55
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 9326477

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate (CID 27667592) is dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VFGDQIKEZZSNGO-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H16N2O9/c1-28-19(24)12-5-13(20(25)29-2)7-14(6-12)21-18(23)4-3-11-8-16-17(31-10-30-16)9-15(11)22(26)27/h3-9H,10H2,1-2H3,(H,21,23)/b4-3+.
What are the key properties of dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 428.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 27667592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).