3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide

C14H16BrClN4O2 — CID 144784312

IUPAC3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
SMILESCNc1cccc(Br)c1COc1cnccc1Cl.NNC=O
InChIInChI=1S/C13H12BrClN2O.CH4N2O/c1-16-12-4-2-3-10(14)9(12)8-18-13-7-17-6-5-11(13)15;2-3-1-4/h2-7,16H,8H2,1H3;1H,2H2,(H,3,4)
InChIKeyPGERDXJVYMJONR-UHFFFAOYSA-N
MW387.67 g/mol
LogP2.72
Rot. Bonds5

About 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide

3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide (PubChem CID 144784312) has the molecular formula C14H16BrClN4O2 and a molecular weight of 387.67 g/mol. Its IUPAC name is 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide.

Molecular Properties

Compound Name3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
PubChem CID144784312
Molecular FormulaC14H16BrClN4O2
Molecular Weight387.67 g/mol
Exact Mass386.01
IUPAC Name3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide
SMILESCNc1cccc(Br)c1COc1cnccc1Cl.NNC=O
InChIInChI=1S/C13H12BrClN2O.CH4N2O/c1-16-12-4-2-3-10(14)9(12)8-18-13-7-17-6-5-11(13)15;2-3-1-4/h2-7,16H,8H2,1H3;1H,2H2,(H,3,4)
InChIKeyPGERDXJVYMJONR-UHFFFAOYSA-N
XLogP2.72
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide?
The IUPAC name of 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide (CID 144784312) is 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide.
What is the SMILES notation for 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide?
The canonical SMILES for 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide is CNc1cccc(Br)c1COc1cnccc1Cl.NNC=O.
What is the InChIKey of 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide?
The InChIKey is PGERDXJVYMJONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O.CH4N2O/c1-16-12-4-2-3-10(14)9(12)8-18-13-7-17-6-5-11(13)15;2-3-1-4/h2-7,16H,8H2,1H3;1H,2H2,(H,3,4).
What are the key properties of 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide?
3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide has a molecular weight of 387.67 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-chloro-3-pyridinyl)oxymethyl]-N-methylaniline;formohydrazide is sourced from PubChem (CID 144784312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).