ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate

C13H17N5O4 — CID 141304494

IUPACethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate
SMILESCCOC(=O)C(CC)=NN/N=N/c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N5O4/c1-4-10(13(19)22-5-2)14-16-17-15-11-7-6-8-12(9(11)3)18(20)21/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyNQBDLSRMGTZQGM-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate

ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate (PubChem CID 141304494) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate
PubChem CID141304494
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Nameethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate
SMILESCCOC(=O)C(CC)=NN/N=N/c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N5O4/c1-4-10(13(19)22-5-2)14-16-17-15-11-7-6-8-12(9(11)3)18(20)21/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyNQBDLSRMGTZQGM-UHFFFAOYSA-N
XLogP2.82
TPSA118.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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

ethyl N-(2-methyl-3-nitrophenyl)propanimidate
CID 13047992
ethyl 2-hydroxyimino-3-(2-nitrophenyl)propanoate
CID 6786703
methyl-(2-methyl-3-nitrophenyl)diazene
CID 59633814
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
CID 174484705
ethyl 4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135492823
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890
4-ethyl-2-[(2-methyl-3-nitrophenyl)diazenyl]phenol
CID 3359294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate?
The IUPAC name of ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate (CID 141304494) is ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate.
What is the SMILES notation for ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate?
The canonical SMILES for ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate is CCOC(=O)C(CC)=NN/N=N/c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate?
The InChIKey is NQBDLSRMGTZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-4-10(13(19)22-5-2)14-16-17-15-11-7-6-8-12(9(11)3)18(20)21/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate?
ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate has a molecular weight of 307.31 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-methyl-3-nitrophenyl)diazenyl]hydrazinylidene]butanoate is sourced from PubChem (CID 141304494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).