[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid

C12H22BrNO3 — CID 141050296

IUPAC[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(COCCCBr)CC1
InChIInChI=1S/C12H22BrNO3/c13-6-1-7-17-9-11-4-2-10(3-5-11)8-14-12(15)16/h10-11,14H,1-9H2,(H,15,16)
InChIKeyIZNFWNQUIROZFU-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.86
Rot. Bonds7

About [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid

[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid (PubChem CID 141050296) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid
PubChem CID141050296
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Name[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(COCCCBr)CC1
InChIInChI=1S/C12H22BrNO3/c13-6-1-7-17-9-11-4-2-10(3-5-11)8-14-12(15)16/h10-11,14H,1-9H2,(H,15,16)
InChIKeyIZNFWNQUIROZFU-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid (CID 141050296) is [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid is O=C(O)NCC1CCC(COCCCBr)CC1.
What is the InChIKey of [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid?
The InChIKey is IZNFWNQUIROZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO3/c13-6-1-7-17-9-11-4-2-10(3-5-11)8-14-12(15)16/h10-11,14H,1-9H2,(H,15,16).
What are the key properties of [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid?
[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid has a molecular weight of 308.22 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 141050296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).