2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide

C13H14Br2N2O — CID 5348367

IUPAC2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIInChI=1S/C13H14Br2N2O/c1-9-3-5-10(6-4-9)7-16-17-11(18)12(2)8-13(12,14)15/h3-7H,8H2,1-2H3,(H,17,18)/b16-7+
InChIKeyVLPHOGVNKLAASS-FRKPEAEDSA-N
MW374.08 g/mol
LogP3.34
Rot. Bonds3

About 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide

2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 5348367) has the molecular formula C13H14Br2N2O and a molecular weight of 374.08 g/mol. Its IUPAC name is 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID5348367
Molecular FormulaC13H14Br2N2O
Molecular Weight374.08 g/mol
Exact Mass371.95
IUPAC Name2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1
InChIInChI=1S/C13H14Br2N2O/c1-9-3-5-10(6-4-9)7-16-17-11(18)12(2)8-13(12,14)15/h3-7H,8H2,1-2H3,(H,17,18)/b16-7+
InChIKeyVLPHOGVNKLAASS-FRKPEAEDSA-N
XLogP3.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 53.34
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 5348367) is 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide is Cc1ccc(/C=N/NC(=O)C2(C)CC2(Br)Br)cc1.
What is the InChIKey of 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is VLPHOGVNKLAASS-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H14Br2N2O/c1-9-3-5-10(6-4-9)7-16-17-11(18)12(2)8-13(12,14)15/h3-7H,8H2,1-2H3,(H,17,18)/b16-7+.
What are the key properties of 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide?
2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 374.08 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-1-methyl-N-[(E)-(4-methylphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 5348367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).