(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid

C11H11N3O4 — CID 172579044

IUPAC(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(\N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c1-13-6-9(11(15)16)10(12)7-3-2-4-8(5-7)14(17)18/h2-6H,12H2,1H3,(H,15,16)/b10-9+,13-6+
InChIKeyUDQBLYAUGMGZFU-SLJQOXHMSA-N
MW249.23 g/mol
LogP1.05
Rot. Bonds4

About (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid

(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 172579044) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID172579044
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESC/N=C/C(C(=O)O)=C(\N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c1-13-6-9(11(15)16)10(12)7-3-2-4-8(5-7)14(17)18/h2-6H,12H2,1H3,(H,15,16)/b10-9+,13-6+
InChIKeyUDQBLYAUGMGZFU-SLJQOXHMSA-N
XLogP1.05
TPSA118.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
1-(3-nitrophenyl)ethenol
CID 12600881
benzamide;3-nitrobenzoic acid
CID 139144379
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
CID 143818260
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
3-nitrobenzoyl iodide
CID 87511250
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5391961
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid (CID 172579044) is (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid is C/N=C/C(C(=O)O)=C(\N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is UDQBLYAUGMGZFU-SLJQOXHMSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-13-6-9(11(15)16)10(12)7-3-2-4-8(5-7)14(17)18/h2-6H,12H2,1H3,(H,15,16)/b10-9+,13-6+.
What are the key properties of (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid?
(E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 249.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(methyliminomethyl)-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 172579044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).