tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate

C12H16ClN3O2 — CID 168531180

IUPACtert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cl)c1C=NN
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-10-6-4-5-9(13)8(10)7-15-14/h4-7H,14H2,1-3H3,(H,16,17)
InChIKeyOPIGRGDDMPNHIU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate

tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate (PubChem CID 168531180) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate
PubChem CID168531180
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nametert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Cl)c1C=NN
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-10-6-4-5-9(13)8(10)7-15-14/h4-7H,14H2,1-3H3,(H,16,17)
InChIKeyOPIGRGDDMPNHIU-UHFFFAOYSA-N
XLogP2.98
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate?
The IUPAC name of tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate (CID 168531180) is tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate is CC(C)(C)OC(=O)Nc1cccc(Cl)c1C=NN.
What is the InChIKey of tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate?
The InChIKey is OPIGRGDDMPNHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-10-6-4-5-9(13)8(10)7-15-14/h4-7H,14H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate?
tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate has a molecular weight of 269.73 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloro-2-methanehydrazonoylphenyl)carbamate is sourced from PubChem (CID 168531180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).