N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide

C14H18BrN3O3 — CID 42612827

IUPACN-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N/N=C/c1ccccc1Br)NO
InChIInChI=1S/C14H18BrN3O3/c15-12-7-5-4-6-11(12)10-16-17-13(19)8-2-1-3-9-14(20)18-21/h4-7,10,21H,1-3,8-9H2,(H,17,19)(H,18,20)/b16-10+
InChIKeyADVRIFQAHYTQJB-MHWRWJLKSA-N
MW356.22 g/mol
LogP2.36
Rot. Bonds8

About N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide

N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide (PubChem CID 42612827) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide
PubChem CID42612827
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC NameN-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)N/N=C/c1ccccc1Br)NO
InChIInChI=1S/C14H18BrN3O3/c15-12-7-5-4-6-11(12)10-16-17-13(19)8-2-1-3-9-14(20)18-21/h4-7,10,21H,1-3,8-9H2,(H,17,19)(H,18,20)/b16-10+
InChIKeyADVRIFQAHYTQJB-MHWRWJLKSA-N
XLogP2.36
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide?
The IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide (CID 42612827) is N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)N/N=C/c1ccccc1Br)NO.
What is the InChIKey of N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide?
The InChIKey is ADVRIFQAHYTQJB-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c15-12-7-5-4-6-11(12)10-16-17-13(19)8-2-1-3-9-14(20)18-21/h4-7,10,21H,1-3,8-9H2,(H,17,19)(H,18,20)/b16-10+.
What are the key properties of N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide?
N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide has a molecular weight of 356.22 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromophenyl)methylideneamino]-N'-hydroxyheptanediamide is sourced from PubChem (CID 42612827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).