[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate

C23H17N3O7 — CID 4016662

IUPAC[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17N3O7/c1-14-5-7-15(8-6-14)22(27)25-24-12-17-3-2-4-18(26(29)30)21(17)33-23(28)16-9-10-19-20(11-16)32-13-31-19/h2-12H,13H2,1H3,(H,25,27)
InChIKeyXVABFVXSEDMKRX-UHFFFAOYSA-N
MW447.40 g/mol
LogP3.62
Rot. Bonds6

About [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate

[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4016662) has the molecular formula C23H17N3O7 and a molecular weight of 447.40 g/mol. Its IUPAC name is [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4016662
Molecular FormulaC23H17N3O7
Molecular Weight447.40 g/mol
Exact Mass447.11
IUPAC Name[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2OC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H17N3O7/c1-14-5-7-15(8-6-14)22(27)25-24-12-17-3-2-4-18(26(29)30)21(17)33-23(28)16-9-10-19-20(11-16)32-13-31-19/h2-12H,13H2,1H3,(H,25,27)
InChIKeyXVABFVXSEDMKRX-UHFFFAOYSA-N
XLogP3.62
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126230447
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-methylbenzoate
CID 126228071
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
[2-[(E)-[[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 4-methoxybenzoate
CID 126226376
[2-nitro-6-[(E)-[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126228381
[2-nitro-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126232118
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228502
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-6-nitrophenyl] 3,4,5-trimethoxybenzoate
CID 126228320
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-bromobenzoate
CID 126230437
[2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 2-chlorobenzoate
CID 126230526
[2-[(E)-[[4-(2-methylpropanoylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 126228898

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate (CID 4016662) is [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2OC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is XVABFVXSEDMKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O7/c1-14-5-7-15(8-6-14)22(27)25-24-12-17-3-2-4-18(26(29)30)21(17)33-23(28)16-9-10-19-20(11-16)32-13-31-19/h2-12H,13H2,1H3,(H,25,27).
What are the key properties of [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate?
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4016662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).