ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate

C9H15N3O4 — CID 166571967

IUPACethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)/N=C/C=C(\N)[N+](=O)[O-]
InChIInChI=1S/C9H15N3O4/c1-4-16-8(13)9(2,3)11-6-5-7(10)12(14)15/h5-6H,4,10H2,1-3H3/b7-5+,11-6+
InChIKeyKZPGKCCZFRWUQP-YXJPLFFZSA-N
MW229.24 g/mol
LogP0.48
Rot. Bonds5

About ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate

ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate (PubChem CID 166571967) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate
PubChem CID166571967
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Nameethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)/N=C/C=C(\N)[N+](=O)[O-]
InChIInChI=1S/C9H15N3O4/c1-4-16-8(13)9(2,3)11-6-5-7(10)12(14)15/h5-6H,4,10H2,1-3H3/b7-5+,11-6+
InChIKeyKZPGKCCZFRWUQP-YXJPLFFZSA-N
XLogP0.48
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide
CID 166571946
diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
CID 13172866
ethyl 2,2-dinitro-2-nitrosoacetate
CID 23279719
diethyl 2-[(Z)-but-2-en-2-yl]-2-methylpropanedioate
CID 92524239
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl 2-methyl-2-nitropentanedioate
CID 10060515
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 2-(difluoroamino)-2,2-dinitroacetate
CID 15312971
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3094627
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate (CID 166571967) is ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)/N=C/C=C(\N)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate?
The InChIKey is KZPGKCCZFRWUQP-YXJPLFFZSA-N. The full InChI is InChI=1S/C9H15N3O4/c1-4-16-8(13)9(2,3)11-6-5-7(10)12(14)15/h5-6H,4,10H2,1-3H3/b7-5+,11-6+.
What are the key properties of ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate?
ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate has a molecular weight of 229.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 166571967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).