(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid

C7H10ClNO2 — CID 103263935

IUPAC(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
SMILESC=C(Cl)CNC/C=C/C(=O)O
InChIInChI=1S/C7H10ClNO2/c1-6(8)5-9-4-2-3-7(10)11/h2-3,9H,1,4-5H2,(H,10,11)/b3-2+
InChIKeyDHXCHJVMVMXOOX-NSCUHMNNSA-N
MW175.61 g/mol
LogP0.97
Rot. Bonds5

About (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid

(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid (PubChem CID 103263935) has the molecular formula C7H10ClNO2 and a molecular weight of 175.61 g/mol. Its IUPAC name is (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
PubChem CID103263935
Molecular FormulaC7H10ClNO2
Molecular Weight175.61 g/mol
Exact Mass175.04
IUPAC Name(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid
SMILESC=C(Cl)CNC/C=C/C(=O)O
InChIInChI=1S/C7H10ClNO2/c1-6(8)5-9-4-2-3-7(10)11/h2-3,9H,1,4-5H2,(H,10,11)/b3-2+
InChIKeyDHXCHJVMVMXOOX-NSCUHMNNSA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.61
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
(E)-4-[(2-ethoxy-2-oxoethyl)amino]but-2-enoic acid
CID 103239568
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
15-(3-carboxyprop-2-enylamino)pentadecanoic acid
CID 174048267
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
CID 103268614
(E)-4-(2-methylsulfinylpropylamino)but-2-enoic acid
CID 103265712
(E)-4-(but-3-en-2-ylamino)but-2-enoic acid
CID 103264921
4-(4-aminobutylamino)but-2-enoic acid
CID 91073878
4-(dithiocarboxyamino)but-2-enoic acid
CID 173366182
hepta-2,5-dienedioic acid
CID 74058962

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid (CID 103263935) is (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid is C=C(Cl)CNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid?
The InChIKey is DHXCHJVMVMXOOX-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10ClNO2/c1-6(8)5-9-4-2-3-7(10)11/h2-3,9H,1,4-5H2,(H,10,11)/b3-2+.
What are the key properties of (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid?
(E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid has a molecular weight of 175.61 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chloroprop-2-enylamino)but-2-enoic acid is sourced from PubChem (CID 103263935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).