prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate

C9H15BrN2O3 — CID 140660586

IUPACprop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
SMILESC=CCOC(=O)NCCCNC(=O)CBr
InChIInChI=1S/C9H15BrN2O3/c1-2-6-15-9(14)12-5-3-4-11-8(13)7-10/h2H,1,3-7H2,(H,11,13)(H,12,14)
InChIKeyDTCNYCOQAYKQCP-UHFFFAOYSA-N
MW279.13 g/mol
LogP0.80
Rot. Bonds7

About prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate

prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate (PubChem CID 140660586) has the molecular formula C9H15BrN2O3 and a molecular weight of 279.13 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
PubChem CID140660586
Molecular FormulaC9H15BrN2O3
Molecular Weight279.13 g/mol
Exact Mass278.03
IUPAC Nameprop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
SMILESC=CCOC(=O)NCCCNC(=O)CBr
InChIInChI=1S/C9H15BrN2O3/c1-2-6-15-9(14)12-5-3-4-11-8(13)7-10/h2H,1,3-7H2,(H,11,13)(H,12,14)
InChIKeyDTCNYCOQAYKQCP-UHFFFAOYSA-N
XLogP0.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate (CID 140660586) is prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate is C=CCOC(=O)NCCCNC(=O)CBr.
What is the InChIKey of prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate?
The InChIKey is DTCNYCOQAYKQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O3/c1-2-6-15-9(14)12-5-3-4-11-8(13)7-10/h2H,1,3-7H2,(H,11,13)(H,12,14).
What are the key properties of prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate?
prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate has a molecular weight of 279.13 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate is sourced from PubChem (CID 140660586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).