4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate

C7H9NO4 — CID 88748858

IUPAC4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
SMILESC=CCOC(=O)/C=C\C(=O)ON
InChIInChI=1S/C7H9NO4/c1-2-5-11-6(9)3-4-7(10)12-8/h2-4H,1,5,8H2/b4-3-
InChIKeyDQABAIKWSCFJTB-ARJAWSKDSA-N
MW171.15 g/mol
LogP-0.31
Rot. Bonds4

About 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate

4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate (PubChem CID 88748858) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
PubChem CID88748858
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate
SMILESC=CCOC(=O)/C=C\C(=O)ON
InChIInChI=1S/C7H9NO4/c1-2-5-11-6(9)3-4-7(10)12-8/h2-4H,1,5,8H2/b4-3-
InChIKeyDQABAIKWSCFJTB-ARJAWSKDSA-N
XLogP-0.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
prop-2-enyl (Z)-3-bromoprop-2-enoate
CID 14906233
bis(prop-2-enyl) but-2-enedioate;bis(prop-2-enyl) hexanedioate
CID 173434680
bis(prop-2-enyl) (Z)-but-2-enedioate;(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 119024225
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
methane;prop-2-enyl prop-2-enoate
CID 87568259
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
CID 91698054
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
prop-2-enyl 4-formyloxybut-2-enoate
CID 173056618
prop-2-enyl (E)-5-methylhex-2-enoate
CID 87327194

Frequently Asked Questions

What is the IUPAC name of 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate (CID 88748858) is 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate is C=CCOC(=O)/C=C\C(=O)ON.
What is the InChIKey of 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate?
The InChIKey is DQABAIKWSCFJTB-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H9NO4/c1-2-5-11-6(9)3-4-7(10)12-8/h2-4H,1,5,8H2/b4-3-.
What are the key properties of 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate?
4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate has a molecular weight of 171.15 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-amino 1-O-prop-2-enyl (Z)-but-2-enedioate is sourced from PubChem (CID 88748858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).