ethyl N-[(4-bromophenyl)carbamoylamino]carbamate

C10H12BrN3O3 — CID 2954633

IUPACethyl N-[(4-bromophenyl)carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H12BrN3O3/c1-2-17-10(16)14-13-9(15)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,14,16)(H2,12,13,15)
InChIKeyOEIJATFMMQTLOI-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.23
Rot. Bonds2

About ethyl N-[(4-bromophenyl)carbamoylamino]carbamate

ethyl N-[(4-bromophenyl)carbamoylamino]carbamate (PubChem CID 2954633) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is ethyl N-[(4-bromophenyl)carbamoylamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-bromophenyl)carbamoylamino]carbamate
PubChem CID2954633
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Nameethyl N-[(4-bromophenyl)carbamoylamino]carbamate
SMILESCCOC(=O)NNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C10H12BrN3O3/c1-2-17-10(16)14-13-9(15)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,14,16)(H2,12,13,15)
InChIKeyOEIJATFMMQTLOI-UHFFFAOYSA-N
XLogP2.23
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-bromophenyl)carbamoylamino]carbamate?
The IUPAC name of ethyl N-[(4-bromophenyl)carbamoylamino]carbamate (CID 2954633) is ethyl N-[(4-bromophenyl)carbamoylamino]carbamate.
What is the SMILES notation for ethyl N-[(4-bromophenyl)carbamoylamino]carbamate?
The canonical SMILES for ethyl N-[(4-bromophenyl)carbamoylamino]carbamate is CCOC(=O)NNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl N-[(4-bromophenyl)carbamoylamino]carbamate?
The InChIKey is OEIJATFMMQTLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-2-17-10(16)14-13-9(15)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,14,16)(H2,12,13,15).
What are the key properties of ethyl N-[(4-bromophenyl)carbamoylamino]carbamate?
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate has a molecular weight of 302.13 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-bromophenyl)carbamoylamino]carbamate is sourced from PubChem (CID 2954633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).