(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide

C10H16BrClN2O — CID 163947034

IUPAC(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide
SMILESC=NN(C(=O)/C(CBr)=C(\C)Cl)C(C)(C)C
InChIInChI=1S/C10H16BrClN2O/c1-7(12)8(6-11)9(15)14(13-5)10(2,3)4/h5-6H2,1-4H3/b8-7+
InChIKeyRVZZTNCNMOLKAN-BQYQJAHWSA-N
MW295.61 g/mol
LogP3.14
Rot. Bonds3

About (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide

(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide (PubChem CID 163947034) has the molecular formula C10H16BrClN2O and a molecular weight of 295.61 g/mol. Its IUPAC name is (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide
PubChem CID163947034
Molecular FormulaC10H16BrClN2O
Molecular Weight295.61 g/mol
Exact Mass294.01
IUPAC Name(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide
SMILESC=NN(C(=O)/C(CBr)=C(\C)Cl)C(C)(C)C
InChIInChI=1S/C10H16BrClN2O/c1-7(12)8(6-11)9(15)14(13-5)10(2,3)4/h5-6H2,1-4H3/b8-7+
InChIKeyRVZZTNCNMOLKAN-BQYQJAHWSA-N
XLogP3.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.61
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide?
The IUPAC name of (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide (CID 163947034) is (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide.
What is the SMILES notation for (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide?
The canonical SMILES for (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide is C=NN(C(=O)/C(CBr)=C(\C)Cl)C(C)(C)C.
What is the InChIKey of (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide?
The InChIKey is RVZZTNCNMOLKAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16BrClN2O/c1-7(12)8(6-11)9(15)14(13-5)10(2,3)4/h5-6H2,1-4H3/b8-7+.
What are the key properties of (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide?
(Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide has a molecular weight of 295.61 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(bromomethyl)-N-tert-butyl-3-chloro-N-(methylideneamino)but-2-enamide is sourced from PubChem (CID 163947034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).