[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium

C7H10NO4+ — CID 145442598

IUPAC[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium
SMILESC=CC[NH2+]OC(=O)/C=C\C(=O)O
InChIInChI=1S/C7H9NO4/c1-2-5-8-12-7(11)4-3-6(9)10/h2-4,8H,1,5H2,(H,9,10)/p+1/b4-3-
InChIKeySYWLIYWCJCMQKH-ARJAWSKDSA-O
MW172.16 g/mol
LogP-1.17
Rot. Bonds5

About [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium

[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium (PubChem CID 145442598) has the molecular formula C7H10NO4+ and a molecular weight of 172.16 g/mol. Its IUPAC name is [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium.

Molecular Properties

Compound Name[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium
PubChem CID145442598
Molecular FormulaC7H10NO4+
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium
SMILESC=CC[NH2+]OC(=O)/C=C\C(=O)O
InChIInChI=1S/C7H9NO4/c1-2-5-8-12-7(11)4-3-6(9)10/h2-4,8H,1,5H2,(H,9,10)/p+1/b4-3-
InChIKeySYWLIYWCJCMQKH-ARJAWSKDSA-O
XLogP-1.17
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium 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

4-Aminoisocrotonic acid
CID 6603697
4-Aminocrotonic acid
CID 5310987
(2E)-4-aminobut-2-enoic acid hydrochloride
CID 86767669
(2E,4E)-6-Aminohexa-2,4-dienoic acid
CID 55284573
(2E,4E)-6-aminohexa-2,4-dienoic acid hydrochloride
CID 165941392
4-Amino-2-butenoic acid
CID 2766
N-hydroxy-maleamic
CID 5385969
6-Aminohexa-2,4-dienoic acid
CID 54217253
But-2-enedioic acid;ethane-1,2-diamine
CID 71336853
(2Z)-4-aminobut-2-enoicacid,trifluoroaceticacid
CID 89487987
4-Aminobut-2-enoic acid;2,2,2-trifluoroacetic acid
CID 162341532
(Z)-but-2-enedioic acid;ethane-1,2-diamine
CID 122530202

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium?
The IUPAC name of [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium (CID 145442598) is [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium.
What is the SMILES notation for [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium?
The canonical SMILES for [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium is C=CC[NH2+]OC(=O)/C=C\C(=O)O.
What is the InChIKey of [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium?
The InChIKey is SYWLIYWCJCMQKH-ARJAWSKDSA-O. The full InChI is InChI=1S/C7H9NO4/c1-2-5-8-12-7(11)4-3-6(9)10/h2-4,8H,1,5H2,(H,9,10)/p+1/b4-3-.
What are the key properties of [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium?
[(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium has a molecular weight of 172.16 g/mol, XLogP of -1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-carboxyprop-2-enoyl]oxy-prop-2-enylazanium is sourced from PubChem (CID 145442598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).