(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride

C10H16ClNO4 — CID 87270444

IUPAC(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride
SMILESC=CCNCC=C.Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H11N.C4H4O4.ClH/c1-3-5-7-6-4-2;5-3(6)1-2-4(7)8;/h3-4,7H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8);1H/b;2-1-;
InChIKeyPRNUWQMADDXBEU-FJOGWHKWSA-N
MW249.69 g/mol
LogP1.08
Rot. Bonds6

About (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride

(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride (PubChem CID 87270444) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride
PubChem CID87270444
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Name(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride
SMILESC=CCNCC=C.Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C6H11N.C4H4O4.ClH/c1-3-5-7-6-4-2;5-3(6)1-2-4(7)8;/h3-4,7H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8);1H/b;2-1-;
InChIKeyPRNUWQMADDXBEU-FJOGWHKWSA-N
XLogP1.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 51.08
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2Z)-4-(allylamino)-4-oxo-2-butenoic acid
CID 1551409
(2E)-4-aminobut-2-enoic acid hydrochloride
CID 86767669
4-(Allylamino)-4-oxo-2-butenoic acid
CID 1551411
dimethyl-bis(prop-2-enyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrochloride
CID 170853255
(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine
CID 117690592
[(E)-3-carboxyprop-2-enyl]-dimethylazanium chloride
CID 134827807
(2Z)-But-2-enedioic acid--N-ethylethanamine (1/1)
CID 54605353
(E)-4-(3-fluoropropylamino)but-2-enoic acid
CID 89541884
4-(3-Fluoropropylamino)but-2-enoic acid
CID 173508108
(E)-4-(Methylamino)but-2-enoic acid
CID 22466739
(E)-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235306
(E)-4-(2,2-difluoroethylamino)but-2-enoic acid
CID 103260419

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
The IUPAC name of (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride (CID 87270444) is (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride is C=CCNCC=C.Cl.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
The InChIKey is PRNUWQMADDXBEU-FJOGWHKWSA-N. The full InChI is InChI=1S/C6H11N.C4H4O4.ClH/c1-3-5-7-6-4-2;5-3(6)1-2-4(7)8;/h3-4,7H,1-2,5-6H2;1-2H,(H,5,6)(H,7,8);1H/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
(Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride has a molecular weight of 249.69 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-prop-2-enylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 87270444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).