chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid

C11H19ClN2O3 — CID 87075908

IUPACchloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid
SMILESC=CC(=O)NC=C(CCN(C)C)C(=O)O.CCl
InChIInChI=1S/C10H16N2O3.CH3Cl/c1-4-9(13)11-7-8(10(14)15)5-6-12(2)3;1-2/h4,7H,1,5-6H2,2-3H3,(H,11,13)(H,14,15);1H3
InChIKeyHHCCLDDVLKSEMJ-UHFFFAOYSA-N
MW262.74 g/mol
LogP1.06
Rot. Bonds6

About chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid

chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid (PubChem CID 87075908) has the molecular formula C11H19ClN2O3 and a molecular weight of 262.74 g/mol. Its IUPAC name is chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid.

Molecular Properties

Compound Namechloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid
PubChem CID87075908
Molecular FormulaC11H19ClN2O3
Molecular Weight262.74 g/mol
Exact Mass262.11
IUPAC Namechloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid
SMILESC=CC(=O)NC=C(CCN(C)C)C(=O)O.CCl
InChIInChI=1S/C10H16N2O3.CH3Cl/c1-4-9(13)11-7-8(10(14)15)5-6-12(2)3;1-2/h4,7H,1,5-6H2,2-3H3,(H,11,13)(H,14,15);1H3
InChIKeyHHCCLDDVLKSEMJ-UHFFFAOYSA-N
XLogP1.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid?
The IUPAC name of chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid (CID 87075908) is chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid.
What is the SMILES notation for chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid?
The canonical SMILES for chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid is C=CC(=O)NC=C(CCN(C)C)C(=O)O.CCl.
What is the InChIKey of chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid?
The InChIKey is HHCCLDDVLKSEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3.CH3Cl/c1-4-9(13)11-7-8(10(14)15)5-6-12(2)3;1-2/h4,7H,1,5-6H2,2-3H3,(H,11,13)(H,14,15);1H3.
What are the key properties of chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid?
chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid has a molecular weight of 262.74 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;4-(dimethylamino)-2-[(prop-2-enoylamino)methylidene]butanoic acid is sourced from PubChem (CID 87075908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).