dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate

C14H15N3O7 — CID 27001711

IUPACdimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
SMILESCOC(=O)CC/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C14H15N3O7/c1-23-12(18)8-7-11(14(20)24-2)15-16-13(19)9-3-5-10(6-4-9)17(21)22/h3-6H,7-8H2,1-2H3,(H,16,19)/b15-11-
InChIKeySWHDRRPIKIICJK-PTNGSMBKSA-N
MW337.29 g/mol
LogP0.81
Rot. Bonds7

About dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate

dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate (PubChem CID 27001711) has the molecular formula C14H15N3O7 and a molecular weight of 337.29 g/mol. Its IUPAC name is dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
PubChem CID27001711
Molecular FormulaC14H15N3O7
Molecular Weight337.29 g/mol
Exact Mass337.09
IUPAC Namedimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
SMILESCOC(=O)CC/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C14H15N3O7/c1-23-12(18)8-7-11(14(20)24-2)15-16-13(19)9-3-5-10(6-4-9)17(21)22/h3-6H,7-8H2,1-2H3,(H,16,19)/b15-11-
InChIKeySWHDRRPIKIICJK-PTNGSMBKSA-N
XLogP0.81
TPSA137.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.81
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'}

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Related Compounds

4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
dimethyl (2Z)-2-[[2-[(4-nitrophenyl)methylideneamino]phenyl]hydrazinylidene]pentanedioate
CID 27001716
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 4185393
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate?
The IUPAC name of dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate (CID 27001711) is dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate.
What is the SMILES notation for dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate?
The canonical SMILES for dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate is COC(=O)CC/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate?
The InChIKey is SWHDRRPIKIICJK-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H15N3O7/c1-23-12(18)8-7-11(14(20)24-2)15-16-13(19)9-3-5-10(6-4-9)17(21)22/h3-6H,7-8H2,1-2H3,(H,16,19)/b15-11-.
What are the key properties of dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate?
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate has a molecular weight of 337.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate is sourced from PubChem (CID 27001711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).