dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate

C20H20N4O6 — CID 27001716

IUPACdimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate
SMILESCOC(=O)CC/C(=N/Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H20N4O6/c1-29-19(25)12-11-18(20(26)30-2)23-22-17-6-4-3-5-16(17)21-13-14-7-9-15(10-8-14)24(27)28/h3-10,13,22H,11-12H2,1-2H3/b21-13+,23-18-
InChIKeyBHIMSEBSHWSSRE-KDIKSSQUSA-N
MW412.40 g/mol
LogP3.24
Rot. Bonds9

About dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate

dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate (PubChem CID 27001716) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate
PubChem CID27001716
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Namedimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate
SMILESCOC(=O)CC/C(=N/Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H20N4O6/c1-29-19(25)12-11-18(20(26)30-2)23-22-17-6-4-3-5-16(17)21-13-14-7-9-15(10-8-14)24(27)28/h3-10,13,22H,11-12H2,1-2H3/b21-13+,23-18-
InChIKeyBHIMSEBSHWSSRE-KDIKSSQUSA-N
XLogP3.24
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
dimethyl (2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]butanedioate
CID 5378691
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
methyl 3-bromo-2-[(2,4-dinitrophenyl)hydrazinylidene]propanoate
CID 151575271
2-[(4-nitrophenyl)methylideneamino]benzamide
CID 910209
4-[(2-methoxy-5-nitrophenyl)iminomethyl]phenol
CID 693735
methyl (Z)-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 102435733
methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 72942205
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate?
The IUPAC name of dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate (CID 27001716) is dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate.
What is the SMILES notation for dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate?
The canonical SMILES for dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate is COC(=O)CC/C(=N/Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate?
The InChIKey is BHIMSEBSHWSSRE-KDIKSSQUSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-29-19(25)12-11-18(20(26)30-2)23-22-17-6-4-3-5-16(17)21-13-14-7-9-15(10-8-14)24(27)28/h3-10,13,22H,11-12H2,1-2H3/b21-13+,23-18-.
What are the key properties of dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate?
dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate has a molecular weight of 412.40 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate is sourced from PubChem (CID 27001716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).