2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate

C24H17N4O7- — CID 7029447

IUPAC2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1[O-])/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C24H18N4O7/c29-20-8-7-18(28(32)33)12-17(20)13-25-27-24(31)19(26-23(30)16-4-2-1-3-5-16)10-15-6-9-21-22(11-15)35-14-34-21/h1-13,29H,14H2,(H,26,30)(H,27,31)/p-1/b19-10+,25-13?
InChIKeyUNHDJFMXVJCIBS-ZSKIXMJJSA-M
MW473.42 g/mol
LogP2.32
Rot. Bonds7

About 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7029447) has the molecular formula C24H17N4O7- and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7029447
Molecular FormulaC24H17N4O7-
Molecular Weight473.42 g/mol
Exact Mass473.11
IUPAC Name2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESO=C(NN=Cc1cc([N+](=O)[O-])ccc1[O-])/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C24H18N4O7/c29-20-8-7-18(28(32)33)12-17(20)13-25-27-24(31)19(26-23(30)16-4-2-1-3-5-16)10-15-6-9-21-22(11-15)35-14-34-21/h1-13,29H,14H2,(H,26,30)(H,27,31)/p-1/b19-10+,25-13?
InChIKeyUNHDJFMXVJCIBS-ZSKIXMJJSA-M
XLogP2.32
TPSA155.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

4-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7030641
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135601224
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3988666
[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6322264
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5172675
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 43926686
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6322333
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(2-bromo-5-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 26953187
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648579
2-[2-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5347088

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 7029447) is 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate is O=C(NN=Cc1cc([N+](=O)[O-])ccc1[O-])/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is UNHDJFMXVJCIBS-ZSKIXMJJSA-M. The full InChI is InChI=1S/C24H18N4O7/c29-20-8-7-18(28(32)33)12-17(20)13-25-27-24(31)19(26-23(30)16-4-2-1-3-5-16)10-15-6-9-21-22(11-15)35-14-34-21/h1-13,29H,14H2,(H,26,30)(H,27,31)/p-1/b19-10+,25-13?.
What are the key properties of 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 473.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7029447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).