methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate

C15H13ClN4O3 — CID 135549654

IUPACmethyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(/N=N/c2ccccc2Cl)ccc1O
InChIInChI=1S/C15H13ClN4O3/c1-23-15(22)20-17-9-10-8-11(6-7-14(10)21)18-19-13-5-3-2-4-12(13)16/h2-9,21H,1H3,(H,20,22)/b17-9+,19-18+
InChIKeyRZNFYNKPFDRLLU-VBNSEIGASA-N
MW332.75 g/mol
LogP4.15
Rot. Bonds4

About methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate

methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate (PubChem CID 135549654) has the molecular formula C15H13ClN4O3 and a molecular weight of 332.75 g/mol. Its IUPAC name is methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate
PubChem CID135549654
Molecular FormulaC15H13ClN4O3
Molecular Weight332.75 g/mol
Exact Mass332.07
IUPAC Namemethyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1cc(/N=N/c2ccccc2Cl)ccc1O
InChIInChI=1S/C15H13ClN4O3/c1-23-15(22)20-17-9-10-8-11(6-7-14(10)21)18-19-13-5-3-2-4-12(13)16/h2-9,21H,1H3,(H,20,22)/b17-9+,19-18+
InChIKeyRZNFYNKPFDRLLU-VBNSEIGASA-N
XLogP4.15
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate (CID 135549654) is methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate is COC(=O)N/N=C/c1cc(/N=N/c2ccccc2Cl)ccc1O.
What is the InChIKey of methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate?
The InChIKey is RZNFYNKPFDRLLU-VBNSEIGASA-N. The full InChI is InChI=1S/C15H13ClN4O3/c1-23-15(22)20-17-9-10-8-11(6-7-14(10)21)18-19-13-5-3-2-4-12(13)16/h2-9,21H,1H3,(H,20,22)/b17-9+,19-18+.
What are the key properties of methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate?
methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate has a molecular weight of 332.75 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]carbamate is sourced from PubChem (CID 135549654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).