3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid

C12H10BrNO5 — CID 165352807

IUPAC3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
SMILESCC(Br)C(=O)c1cccc(C=CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO5/c1-7(13)12(17)9-4-2-3-8(5-6-10(15)16)11(9)14(18)19/h2-7H,1H3,(H,15,16)
InChIKeyZVMIRLRJSYLDMT-UHFFFAOYSA-N
MW328.12 g/mol
LogP2.66
Rot. Bonds5

About 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid

3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid (PubChem CID 165352807) has the molecular formula C12H10BrNO5 and a molecular weight of 328.12 g/mol. Its IUPAC name is 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
PubChem CID165352807
Molecular FormulaC12H10BrNO5
Molecular Weight328.12 g/mol
Exact Mass326.97
IUPAC Name3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid
SMILESCC(Br)C(=O)c1cccc(C=CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO5/c1-7(13)12(17)9-4-2-3-8(5-6-10(15)16)11(9)14(18)19/h2-7H,1H3,(H,15,16)
InChIKeyZVMIRLRJSYLDMT-UHFFFAOYSA-N
XLogP2.66
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
CID 170836479
2-(2-bromopropanoyl)-3-(2-carboxyethenyl)benzoic acid
CID 170837874
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(E)-3-[3-(ethylamino)-2-nitrophenyl]prop-2-enoic acid
CID 146314034
3-[2-(2-bromopropanoyl)-5-(hydroxymethyl)phenyl]prop-2-enoic acid
CID 170838074
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
CID 170837824
2-bromo-1-[3-[2-(dimethylamino)ethenyl]-2-nitrophenyl]ethanone
CID 173459031
3-(2-nitro-3-pyridinyl)prop-2-enoic acid
CID 169460459
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid (CID 165352807) is 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid is CC(Br)C(=O)c1cccc(C=CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid?
The InChIKey is ZVMIRLRJSYLDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO5/c1-7(13)12(17)9-4-2-3-8(5-6-10(15)16)11(9)14(18)19/h2-7H,1H3,(H,15,16).
What are the key properties of 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid?
3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid has a molecular weight of 328.12 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromopropanoyl)-2-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 165352807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).