disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid

C10H11NNa2O7 — CID 173333490

IUPACdisodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(N)=O.O=C([O-])C=CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.C3H5NO.C3H4O2.2Na/c5-3(6)1-2-4(7)8;2*1-2-3(4)5;;/h1-2H,(H,5,6)(H,7,8);2H,1H2,(H2,4,5);2H,1H2,(H,4,5);;/q;;;2*+1/p-2
InChIKeyJTIQMPIOOCCRPF-UHFFFAOYSA-L
MW303.18 g/mol
LogP-9.03
Rot. Bonds4

About disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid

disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid (PubChem CID 173333490) has the molecular formula C10H11NNa2O7 and a molecular weight of 303.18 g/mol. Its IUPAC name is disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid.

Molecular Properties

Compound Namedisodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid
PubChem CID173333490
Molecular FormulaC10H11NNa2O7
Molecular Weight303.18 g/mol
Exact Mass303.03
IUPAC Namedisodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(N)=O.O=C([O-])C=CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C4H4O4.C3H5NO.C3H4O2.2Na/c5-3(6)1-2-4(7)8;2*1-2-3(4)5;;/h1-2H,(H,5,6)(H,7,8);2H,1H2,(H2,4,5);2H,1H2,(H,4,5);;/q;;;2*+1/p-2
InChIKeyJTIQMPIOOCCRPF-UHFFFAOYSA-L
XLogP-9.03
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 5-9.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;bis(prop-2-enamide);bis(prop-2-enoate)
CID 173417744
disodium;but-2-enedioic acid;hydride;prop-2-enamide;prop-2-enoic acid
CID 173333489
(E)-but-2-enedioic acid;bis(prop-2-enamide)
CID 174486648
sodium;prop-2-enamide;acetate
CID 87656488
lithium;prop-2-enoate;prop-2-enoic acid
CID 90256429
(E)-but-2-enedioate carbamate
CID 19782510
disodium;(Z)-but-2-enedioate
CID 6364608
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
2-aminoprop-2-enamide;prop-2-enoic acid
CID 173105989
N-methylmethanamine;prop-2-enamide;prop-2-enoic acid;hydrochloride
CID 174906754
carbamic acid;prop-2-enoic acid;hydrate
CID 174529556
disodium;but-2-enedioate;oxalic acid
CID 162123312

Frequently Asked Questions

What is the IUPAC name of disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid?
The IUPAC name of disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid (CID 173333490) is disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid.
What is the SMILES notation for disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid?
The canonical SMILES for disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid is C=CC(=O)O.C=CC(N)=O.O=C([O-])C=CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid?
The InChIKey is JTIQMPIOOCCRPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H4O4.C3H5NO.C3H4O2.2Na/c5-3(6)1-2-4(7)8;2*1-2-3(4)5;;/h1-2H,(H,5,6)(H,7,8);2H,1H2,(H2,4,5);2H,1H2,(H,4,5);;/q;;;2*+1/p-2.
What are the key properties of disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid?
disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid has a molecular weight of 303.18 g/mol, XLogP of -9.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;but-2-enedioate;prop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 173333490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).