1-bromopropylcarbamic acid;hydrobromide

C4H9Br2NO2 — CID 88751632

IUPAC1-bromopropylcarbamic acid;hydrobromide
SMILESBr.CCC(Br)NC(=O)O
InChIInChI=1S/C4H8BrNO2.BrH/c1-2-3(5)6-4(7)8;/h3,6H,2H2,1H3,(H,7,8);1H
InChIKeyJWSRXIJHBLAFBW-UHFFFAOYSA-N
MW262.93 g/mol
LogP1.96
Rot. Bonds2

About 1-bromopropylcarbamic acid;hydrobromide

1-bromopropylcarbamic acid;hydrobromide (PubChem CID 88751632) has the molecular formula C4H9Br2NO2 and a molecular weight of 262.93 g/mol. Its IUPAC name is 1-bromopropylcarbamic acid;hydrobromide.

Molecular Properties

Compound Name1-bromopropylcarbamic acid;hydrobromide
PubChem CID88751632
Molecular FormulaC4H9Br2NO2
Molecular Weight262.93 g/mol
Exact Mass260.90
IUPAC Name1-bromopropylcarbamic acid;hydrobromide
SMILESBr.CCC(Br)NC(=O)O
InChIInChI=1S/C4H8BrNO2.BrH/c1-2-3(5)6-4(7)8;/h3,6H,2H2,1H3,(H,7,8);1H
InChIKeyJWSRXIJHBLAFBW-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.93
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-bromooctylcarbamic acid;hydrobromide
CID 88765955
(1-bromo-3-methylpentyl)carbamic acid
CID 88767036
(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide
CID 88764799
(1-bromo-2-ethylpentyl)carbamic acid
CID 88764800
1-(carboxyamino)butylcarbamic acid
CID 174487694
(1-bromo-2-methyldecyl)carbamic acid;hydrobromide
CID 88765126
1-iodopropylcarbamic acid;hydroiodide
CID 88765505
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
azane;2-bromobutanoic acid;hydrochloride
CID 174726055
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
ethyl 3-bromo-2-hydroxypentanoate
CID 11096261
2-bromopropanedioic acid;butane
CID 87887859

Frequently Asked Questions

What is the IUPAC name of 1-bromopropylcarbamic acid;hydrobromide?
The IUPAC name of 1-bromopropylcarbamic acid;hydrobromide (CID 88751632) is 1-bromopropylcarbamic acid;hydrobromide.
What is the SMILES notation for 1-bromopropylcarbamic acid;hydrobromide?
The canonical SMILES for 1-bromopropylcarbamic acid;hydrobromide is Br.CCC(Br)NC(=O)O.
What is the InChIKey of 1-bromopropylcarbamic acid;hydrobromide?
The InChIKey is JWSRXIJHBLAFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO2.BrH/c1-2-3(5)6-4(7)8;/h3,6H,2H2,1H3,(H,7,8);1H.
What are the key properties of 1-bromopropylcarbamic acid;hydrobromide?
1-bromopropylcarbamic acid;hydrobromide has a molecular weight of 262.93 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropylcarbamic acid;hydrobromide is sourced from PubChem (CID 88751632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).