ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate

C13H14N4O4 — CID 70599664

IUPACethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N)N(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-3-21-13(18)11(8-14)12(15)16(2)9-5-4-6-10(7-9)17(19)20/h4-7H,3,15H2,1-2H3
InChIKeyBXTOOTOKSNYYJP-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.29
Rot. Bonds5

About ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate

ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate (PubChem CID 70599664) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
PubChem CID70599664
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Nameethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N)N(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4/c1-3-21-13(18)11(8-14)12(15)16(2)9-5-4-6-10(7-9)17(19)20/h4-7H,3,15H2,1-2H3
InChIKeyBXTOOTOKSNYYJP-UHFFFAOYSA-N
XLogP1.29
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

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CID 12033690
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
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CID 54678151
ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
CID 135079062
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
ethyl N-chlorosulfonyl-N-(3-nitrophenyl)carbamate
CID 87295711
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
1-(3-methylphenyl)-1-(3-nitrophenyl)urea
CID 175036473
2-amino-4-(3-nitrophenyl)penta-1,3-diene-1,1,3-tricarbonitrile
CID 23939170
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
3-(4-methoxyphenyl)-N-methyl-N-(3-nitrophenyl)propanamide
CID 75388561

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate?
The IUPAC name of ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate (CID 70599664) is ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate?
The canonical SMILES for ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate is CCOC(=O)C(C#N)=C(N)N(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate?
The InChIKey is BXTOOTOKSNYYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-3-21-13(18)11(8-14)12(15)16(2)9-5-4-6-10(7-9)17(19)20/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate?
ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate has a molecular weight of 290.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate is sourced from PubChem (CID 70599664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).