(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid

C12H14N2O2 — CID 87528276

IUPAC(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
SMILESC/C(=C\N(C)/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-10(12(15)16)9-14(2)13-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,16)/b10-9+,13-8+
InChIKeyFJHZXTUCRRDNBF-URERACSSSA-N
MW218.26 g/mol
LogP1.94
Rot. Bonds4

About (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid

(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid (PubChem CID 87528276) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
PubChem CID87528276
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid
SMILESC/C(=C\N(C)/N=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-10(12(15)16)9-14(2)13-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,16)/b10-9+,13-8+
InChIKeyFJHZXTUCRRDNBF-URERACSSSA-N
XLogP1.94
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
N-(benzylideneamino)-N,2-dimethylaniline
CID 161148878
benzylidenehydrazine;oxalic acid
CID 162079614
tert-butyl 2-[(benzylideneamino)-methylamino]acetate
CID 171137612
(1Z,4E)-1-(dimethylamino)-2-methyl-5-phenylpenta-1,4-dien-3-one
CID 44725715
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
4-[(E)-(dimethylhydrazinylidene)methyl]-N-methyl-N-phenylaniline
CID 56698447
1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea
CID 90284868
methyl (Z)-2-(benzylideneamino)-3-(dimethylamino)prop-2-enoate
CID 12681085
acetic acid;stilbene
CID 172803728
[2-[[(benzylideneamino)-methylcarbamothioyl]amino]-2-oxoethyl] acetate
CID 86740261
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid (CID 87528276) is (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid is C/C(=C\N(C)/N=C/c1ccccc1)C(=O)O.
What is the InChIKey of (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid?
The InChIKey is FJHZXTUCRRDNBF-URERACSSSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(12(15)16)9-14(2)13-8-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,15,16)/b10-9+,13-8+.
What are the key properties of (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid?
(E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(E)-benzylideneamino]-methylamino]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87528276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).