4-(ethylideneamino)-2-methylidenebut-3-enoic acid

C7H9NO2 — CID 123380558

IUPAC4-(ethylideneamino)-2-methylidenebut-3-enoic acid
SMILESC=C(C=C/N=C/C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-8-5-4-6(2)7(9)10/h3-5H,2H2,1H3,(H,9,10)/b5-4?,8-3+
InChIKeyGSGKSHMGIPHXHX-VISAMJRTSA-N
MW139.15 g/mol
LogP1.23
Rot. Bonds3

About 4-(ethylideneamino)-2-methylidenebut-3-enoic acid

4-(ethylideneamino)-2-methylidenebut-3-enoic acid (PubChem CID 123380558) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-(ethylideneamino)-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name4-(ethylideneamino)-2-methylidenebut-3-enoic acid
PubChem CID123380558
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-(ethylideneamino)-2-methylidenebut-3-enoic acid
SMILESC=C(C=C/N=C/C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-8-5-4-6(2)7(9)10/h3-5H,2H2,1H3,(H,9,10)/b5-4?,8-3+
InChIKeyGSGKSHMGIPHXHX-VISAMJRTSA-N
XLogP1.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.23
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(Ethylideneamino)-2-methylprop-2-enoic acid
CID 53773616
CID 69150082
CID 69150082
(2Z,4E,6Z)-azocine-4-carboxylic acid
CID 87715043
(Z)-2-methylidene-5-methyliminopent-3-enoic acid
CID 88264885
(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enoic acid
CID 88274166
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
(E)-2-methyl-3-(prop-2-enylideneamino)prop-2-enoic acid
CID 90075282
(E)-3-(ethylideneamino)-2-methylprop-2-enoic acid
CID 123393116
2-[(Methylideneamino)methylidene]but-3-enoic acid
CID 123653502
(2E)-2-[(ethylideneamino)methylidene]but-3-enoic acid
CID 137427663
(2E)-2-[(methylideneamino)methylidene]but-3-enoic acid
CID 143824533
(Z,2E)-2-[(propylideneamino)methylidene]pent-3-enoic acid
CID 146352416

Frequently Asked Questions

What is the IUPAC name of 4-(ethylideneamino)-2-methylidenebut-3-enoic acid?
The IUPAC name of 4-(ethylideneamino)-2-methylidenebut-3-enoic acid (CID 123380558) is 4-(ethylideneamino)-2-methylidenebut-3-enoic acid.
What is the SMILES notation for 4-(ethylideneamino)-2-methylidenebut-3-enoic acid?
The canonical SMILES for 4-(ethylideneamino)-2-methylidenebut-3-enoic acid is C=C(C=C/N=C/C)C(=O)O.
What is the InChIKey of 4-(ethylideneamino)-2-methylidenebut-3-enoic acid?
The InChIKey is GSGKSHMGIPHXHX-VISAMJRTSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-8-5-4-6(2)7(9)10/h3-5H,2H2,1H3,(H,9,10)/b5-4?,8-3+.
What are the key properties of 4-(ethylideneamino)-2-methylidenebut-3-enoic acid?
4-(ethylideneamino)-2-methylidenebut-3-enoic acid has a molecular weight of 139.15 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylideneamino)-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 123380558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).