(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid

C11H12BrNO3 — CID 87093261

IUPAC(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1cccc(Br)c1)CC1CO1
InChIInChI=1S/C11H12BrNO3/c12-9-3-1-2-8(4-9)5-13(11(14)15)6-10-7-16-10/h1-4,10H,5-7H2,(H,14,15)
InChIKeyYICQUTLMLUEIFO-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.33
Rot. Bonds4

About (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid

(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid (PubChem CID 87093261) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid.

Molecular Properties

Compound Name(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid
PubChem CID87093261
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1cccc(Br)c1)CC1CO1
InChIInChI=1S/C11H12BrNO3/c12-9-3-1-2-8(4-9)5-13(11(14)15)6-10-7-16-10/h1-4,10H,5-7H2,(H,14,15)
InChIKeyYICQUTLMLUEIFO-UHFFFAOYSA-N
XLogP2.33
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-N-[2-(oxiran-2-yl)ethyl]acetamide
CID 87093259
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
N,N-bis(oxiran-2-ylmethyl)-2-phenylacetamide
CID 88735024
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
N-[(3-bromophenyl)methyl]-N-(2-hydroxyethyl)-2-methylcyclopropane-1-carboxamide
CID 91653095
2-[(3-bromophenyl)methyl-(2-hydroxybut-3-enoyl)amino]acetic acid
CID 167789577
3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one
CID 103057852
N-benzyl-N-[(3-bromophenyl)methyl]formamide
CID 87851902
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
bromo 2-(3-bromophenyl)acetate
CID 174910278
2-[(3-bromophenyl)methyl-methylamino]cyclopentane-1-carboxylic acid
CID 63072969

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid?
The IUPAC name of (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid (CID 87093261) is (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid.
What is the SMILES notation for (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid?
The canonical SMILES for (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid is O=C(O)N(Cc1cccc(Br)c1)CC1CO1.
What is the InChIKey of (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid?
The InChIKey is YICQUTLMLUEIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c12-9-3-1-2-8(4-9)5-13(11(14)15)6-10-7-16-10/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid?
(3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid has a molecular weight of 286.12 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl-(oxiran-2-ylmethyl)carbamic acid is sourced from PubChem (CID 87093261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).