ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate

C12H14N2O4 — CID 10682105

IUPACethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
SMILESCCOC(=O)/C=C\Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H14N2O4/c1-3-18-12(15)7-8-13-10-5-4-6-11(9(10)2)14(16)17/h4-8,13H,3H2,1-2H3/b8-7-
InChIKeyUOURTKYRJVOXOK-FPLPWBNLSA-N
MW250.25 g/mol
LogP2.39
Rot. Bonds5

About ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate

ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate (PubChem CID 10682105) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
PubChem CID10682105
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
SMILESCCOC(=O)/C=C\Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H14N2O4/c1-3-18-12(15)7-8-13-10-5-4-6-11(9(10)2)14(16)17/h4-8,13H,3H2,1-2H3/b8-7-
InChIKeyUOURTKYRJVOXOK-FPLPWBNLSA-N
XLogP2.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
(2-methyl-3-nitrophenyl)urea
CID 22416531
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ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
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ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(E)-N-(2-methyl-3-nitrophenyl)but-2-enamide
CID 110459718
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281
ethyl (E)-3-(2-methylselanyl-6-nitrophenyl)prop-2-enoate
CID 135051832

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate (CID 10682105) is ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate is CCOC(=O)/C=C\Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate?
The InChIKey is UOURTKYRJVOXOK-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-18-12(15)7-8-13-10-5-4-6-11(9(10)2)14(16)17/h4-8,13H,3H2,1-2H3/b8-7-.
What are the key properties of ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate?
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate has a molecular weight of 250.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate is sourced from PubChem (CID 10682105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).