2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid

C16H17N3O7 — CID 87079448

IUPAC2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid
SMILESCC(=O)CC(=O)OC(CC=C(C)C(=O)O)/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O7/c1-10(16(22)23)3-8-14(26-15(21)9-11(2)20)18-17-12-4-6-13(7-5-12)19(24)25/h3-7,14H,8-9H2,1-2H3,(H,22,23)/b10-3?,18-17+
InChIKeyOEJHKSXBFIHAPO-SAYLQRKISA-N
MW363.33 g/mol
LogP2.95
Rot. Bonds9

About 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid

2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid (PubChem CID 87079448) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid
PubChem CID87079448
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid
SMILESCC(=O)CC(=O)OC(CC=C(C)C(=O)O)/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O7/c1-10(16(22)23)3-8-14(26-15(21)9-11(2)20)18-17-12-4-6-13(7-5-12)19(24)25/h3-7,14H,8-9H2,1-2H3,(H,22,23)/b10-3?,18-17+
InChIKeyOEJHKSXBFIHAPO-SAYLQRKISA-N
XLogP2.95
TPSA148.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204
2-[(4-nitrophenyl)diazenyl]propanoic acid
CID 91000303
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
(1E)-1-[(4-nitrophenyl)hydrazinylidene]pentane-2,4-dione
CID 141451524
2-methyl-4-oxobut-2-enoic acid;4-nitrophenol
CID 161105890
(2S)-2-acetamido-3-[(4-nitrophenyl)diazenyl]sulfanylpropanoate
CID 9442587
methyl-(4-nitrophenyl)diazene
CID 20760343
[2-[(4-nitrophenyl)diazenyl]-3-phenylpropyl] 2-cyanoacetate
CID 87908892
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
CID 131716436
(4-nitrophenyl)-phenyldiazene
CID 17222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid (CID 87079448) is 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid is CC(=O)CC(=O)OC(CC=C(C)C(=O)O)/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid?
The InChIKey is OEJHKSXBFIHAPO-SAYLQRKISA-N. The full InChI is InChI=1S/C16H17N3O7/c1-10(16(22)23)3-8-14(26-15(21)9-11(2)20)18-17-12-4-6-13(7-5-12)19(24)25/h3-7,14H,8-9H2,1-2H3,(H,22,23)/b10-3?,18-17+.
What are the key properties of 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid?
2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid has a molecular weight of 363.33 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid is sourced from PubChem (CID 87079448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).