[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C20H18N2O7 — CID 7621765

IUPAC[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O7/c1-13-2-5-15(22(25)26)11-16(13)21-19(23)12-29-20(24)7-4-14-3-6-17-18(10-14)28-9-8-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)/b7-4+
InChIKeyWQQPARUNDYLVPH-QPJJXVBHSA-N
MW398.37 g/mol
LogP2.87
Rot. Bonds6

About [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7621765) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7621765
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H18N2O7/c1-13-2-5-15(22(25)26)11-16(13)21-19(23)12-29-20(24)7-4-14-3-6-17-18(10-14)28-9-8-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)/b7-4+
InChIKeyWQQPARUNDYLVPH-QPJJXVBHSA-N
XLogP2.87
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623874
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219876
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868672
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 16596353
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803815
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724299

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7621765) is [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is WQQPARUNDYLVPH-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-13-2-5-15(22(25)26)11-16(13)21-19(23)12-29-20(24)7-4-14-3-6-17-18(10-14)28-9-8-27-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)/b7-4+.
What are the key properties of [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 398.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7621765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).