(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal

C10H9BrO3 — CID 177389869

IUPAC(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal
SMILESO=C/C(=C\O)C(O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c11-9-3-1-7(2-4-9)10(14)8(5-12)6-13/h1-6,10,12,14H/b8-5+
InChIKeyRTHBEKASPYYFPZ-VMPITWQZSA-N
MW257.08 g/mol
LogP2.12
Rot. Bonds3

About (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal

(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal (PubChem CID 177389869) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal.

Molecular Properties

Compound Name(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal
PubChem CID177389869
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal
SMILESO=C/C(=C\O)C(O)c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO3/c11-9-3-1-7(2-4-9)10(14)8(5-12)6-13/h1-6,10,12,14H/b8-5+
InChIKeyRTHBEKASPYYFPZ-VMPITWQZSA-N
XLogP2.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-2-hydroxyacetate
CID 3613236
(1S)-1-(4-bromophenyl)prop-2-en-1-ol
CID 25140431
(1R)-1-(4-bromophenyl)-2-methylidenebut-3-en-1-ol
CID 102412328
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
CID 11482230
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
1-bromo-4-ethenylbenzene;formic acid
CID 175935550
(2R)-2-(4-bromophenyl)propanal
CID 39243198
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288
[1-(4-bromophenyl)-1-hydroxypropan-2-yl] formate
CID 142779505
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
(4-bromophenyl)methanediamine
CID 68740698

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal?
The IUPAC name of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal (CID 177389869) is (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal.
What is the SMILES notation for (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal?
The canonical SMILES for (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal is O=C/C(=C\O)C(O)c1ccc(Br)cc1.
What is the InChIKey of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal?
The InChIKey is RTHBEKASPYYFPZ-VMPITWQZSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-9-3-1-7(2-4-9)10(14)8(5-12)6-13/h1-6,10,12,14H/b8-5+.
What are the key properties of (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal?
(Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal has a molecular weight of 257.08 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-bromophenyl)-hydroxymethyl]-3-hydroxyprop-2-enal is sourced from PubChem (CID 177389869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).