[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C23H15N5O9 — CID 126228426

IUPAC[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H15N5O9/c29-21(12-7-15-3-1-5-19(13-15)27(33)34)37-22-17(4-2-6-20(22)28(35)36)14-24-25-23(30)16-8-10-18(11-9-16)26(31)32/h1-14H,(H,25,30)/b12-7+,24-14+
InChIKeyBEAKRYCCIXHREA-XGSVMANOSA-N
MW505.40 g/mol
LogP3.79
Rot. Bonds9

About [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126228426) has the molecular formula C23H15N5O9 and a molecular weight of 505.40 g/mol. Its IUPAC name is [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126228426
Molecular FormulaC23H15N5O9
Molecular Weight505.40 g/mol
Exact Mass505.09
IUPAC Name[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H15N5O9/c29-21(12-7-15-3-1-5-19(13-15)27(33)34)37-22-17(4-2-6-20(22)28(35)36)14-24-25-23(30)16-8-10-18(11-9-16)26(31)32/h1-14H,(H,25,30)/b12-7+,24-14+
InChIKeyBEAKRYCCIXHREA-XGSVMANOSA-N
XLogP3.79
TPSA197.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
[2-[(E)-(naphthalene-1-carbonylhydrazinylidene)methyl]-4-nitrophenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126224631
[4-nitro-2-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126225321
[2-nitro-6-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126226240
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] (E)-3-phenylprop-2-enoate
CID 126233950
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
CID 126233112
[4-chloro-2-[(E)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126225272
[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126230746
[2-[(E)-(furan-2-carbonylhydrazinylidene)methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126229299

Frequently Asked Questions

What is the IUPAC name of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126228426) is [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1c(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BEAKRYCCIXHREA-XGSVMANOSA-N. The full InChI is InChI=1S/C23H15N5O9/c29-21(12-7-15-3-1-5-19(13-15)27(33)34)37-22-17(4-2-6-20(22)28(35)36)14-24-25-23(30)16-8-10-18(11-9-16)26(31)32/h1-14H,(H,25,30)/b12-7+,24-14+.
What are the key properties of [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 505.40 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126228426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).