(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid

C6H9NO2 — CID 123393116

IUPAC(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid
SMILESC/C=N/C=C(\C)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-7-4-5(2)6(8)9/h3-4H,1-2H3,(H,8,9)/b5-4+,7-3+
InChIKeyDQIKYXHHIKPIIG-JLVHPEPXSA-N
MW127.14 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid

(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid (PubChem CID 123393116) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid
PubChem CID123393116
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid
SMILESC/C=N/C=C(\C)C(=O)O
InChIInChI=1S/C6H9NO2/c1-3-7-4-5(2)6(8)9/h3-4H,1-2H3,(H,8,9)/b5-4+,7-3+
InChIKeyDQIKYXHHIKPIIG-JLVHPEPXSA-N
XLogP1.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid (CID 123393116) is (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid is C/C=N/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid?
The InChIKey is DQIKYXHHIKPIIG-JLVHPEPXSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-7-4-5(2)6(8)9/h3-4H,1-2H3,(H,8,9)/b5-4+,7-3+.
What are the key properties of (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid?
(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid has a molecular weight of 127.14 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(ethylideneamino)-2-methylprop-2-enoic acid is sourced from PubChem (CID 123393116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).