tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate

C12H14BrNO2 — CID 11666353

IUPACtert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/c1ccccc1Br
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-8H,1-3H3/b14-8+
InChIKeySDNPVLAGSVHYOR-RIYZIHGNSA-N
MW284.15 g/mol
LogP3.80
Rot. Bonds1

About tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate

tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate (PubChem CID 11666353) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
PubChem CID11666353
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nametert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/c1ccccc1Br
InChIInChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-8H,1-3H3/b14-8+
InChIKeySDNPVLAGSVHYOR-RIYZIHGNSA-N
XLogP3.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate (CID 11666353) is tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate is CC(C)(C)OC(=O)/N=C/c1ccccc1Br.
What is the InChIKey of tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate?
The InChIKey is SDNPVLAGSVHYOR-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-8H,1-3H3/b14-8+.
What are the key properties of tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate?
tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate has a molecular weight of 284.15 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate is sourced from PubChem (CID 11666353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).