phenyl N-(3-bromopropyl)carbamate

C10H12BrNO2 — CID 142499000

IUPACphenyl N-(3-bromopropyl)carbamate
SMILESO=C(NCCCBr)Oc1ccccc1
InChIInChI=1S/C10H12BrNO2/c11-7-4-8-12-10(13)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKeyCICNDHQJVBBFTG-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.56
Rot. Bonds4

About phenyl N-(3-bromopropyl)carbamate

phenyl N-(3-bromopropyl)carbamate (PubChem CID 142499000) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is phenyl N-(3-bromopropyl)carbamate.

Molecular Properties

Compound Namephenyl N-(3-bromopropyl)carbamate
PubChem CID142499000
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namephenyl N-(3-bromopropyl)carbamate
SMILESO=C(NCCCBr)Oc1ccccc1
InChIInChI=1S/C10H12BrNO2/c11-7-4-8-12-10(13)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKeyCICNDHQJVBBFTG-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(2-hydroxyethyl)carbamate
CID 10932043
phenyl N-(3-methoxypropyl)carbamate
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phenyl N-(4-methoxybutyl)carbamate
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phenyl N-(3-cyanopropyl)carbamate
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phenyl N-hex-5-ynylcarbamate
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phenyl N-(2-phenylethyl)carbamate
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3-(phenoxycarbonylamino)propyl N-(3-hydroxypropyl)carbamate
CID 101097909
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
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phenyl N-[2-(ethylamino)ethyl]carbamate
CID 62663322
phenyl N-(2-methylsulfanylethyl)carbamate
CID 60637251
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Frequently Asked Questions

What is the IUPAC name of phenyl N-(3-bromopropyl)carbamate?
The IUPAC name of phenyl N-(3-bromopropyl)carbamate (CID 142499000) is phenyl N-(3-bromopropyl)carbamate.
What is the SMILES notation for phenyl N-(3-bromopropyl)carbamate?
The canonical SMILES for phenyl N-(3-bromopropyl)carbamate is O=C(NCCCBr)Oc1ccccc1.
What is the InChIKey of phenyl N-(3-bromopropyl)carbamate?
The InChIKey is CICNDHQJVBBFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c11-7-4-8-12-10(13)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13).
What are the key properties of phenyl N-(3-bromopropyl)carbamate?
phenyl N-(3-bromopropyl)carbamate has a molecular weight of 258.11 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3-bromopropyl)carbamate is sourced from PubChem (CID 142499000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).