3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid

C9H5BrClNO4 — CID 173318809

IUPAC3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid
SMILESO=NC(C(=O)O)=C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H5BrClNO4/c10-4-1-2-5(6(11)3-4)8(13)7(12-16)9(14)15/h1-3,13H,(H,14,15)
InChIKeyLDQJTUDNHBIPQR-UHFFFAOYSA-N
MW306.50 g/mol
LogP3.18
Rot. Bonds3

About 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid

3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid (PubChem CID 173318809) has the molecular formula C9H5BrClNO4 and a molecular weight of 306.50 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid
PubChem CID173318809
Molecular FormulaC9H5BrClNO4
Molecular Weight306.50 g/mol
Exact Mass304.91
IUPAC Name3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid
SMILESO=NC(C(=O)O)=C(O)c1ccc(Br)cc1Cl
InChIInChI=1S/C9H5BrClNO4/c10-4-1-2-5(6(11)3-4)8(13)7(12-16)9(14)15/h1-3,13H,(H,14,15)
InChIKeyLDQJTUDNHBIPQR-UHFFFAOYSA-N
XLogP3.18
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 55832366
[(4-bromo-2-chlorobenzoyl)amino]urea
CID 63297620
4-bromo-N-(3-bromophenyl)-2-chlorobenzamide
CID 43805502
2-[1-[[(4-bromo-2-chlorobenzoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164709
(4-bromo-2-chlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43805120
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
cis-(1S,3R)-3-[(4-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120675321
4-bromo-N-[3-(bromomethyl)phenyl]-2-chlorobenzamide
CID 114307309
2-[(4-bromo-2-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 43805401
(2S)-3-[(4-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833572
N-(3-acetamidophenyl)-4-bromo-2-chlorobenzamide
CID 55834573
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid (CID 173318809) is 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid is O=NC(C(=O)O)=C(O)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid?
The InChIKey is LDQJTUDNHBIPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO4/c10-4-1-2-5(6(11)3-4)8(13)7(12-16)9(14)15/h1-3,13H,(H,14,15).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid?
3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid has a molecular weight of 306.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-3-hydroxy-2-nitrosoprop-2-enoic acid is sourced from PubChem (CID 173318809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).