2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid

C12H11NO6 — CID 137370463

IUPAC2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid
SMILESC=C(C(=O)OC(C)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO6/c1-7(12(16)19-8(2)11(14)15)9-3-5-10(6-4-9)13(17)18/h3-6,8H,1H2,2H3,(H,14,15)
InChIKeyKTEXTWMMKBLJDM-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.62
Rot. Bonds5

About 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid

2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid (PubChem CID 137370463) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid
PubChem CID137370463
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid
SMILESC=C(C(=O)OC(C)C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11NO6/c1-7(12(16)19-8(2)11(14)15)9-3-5-10(6-4-9)13(17)18/h3-6,8H,1H2,2H3,(H,14,15)
InChIKeyKTEXTWMMKBLJDM-UHFFFAOYSA-N
XLogP1.62
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
butan-2-yl 4-nitrobenzoate
CID 591695
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
4-nitrobenzoic acid;trimethylsilane
CID 175438853
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid?
The IUPAC name of 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid (CID 137370463) is 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid.
What is the SMILES notation for 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid?
The canonical SMILES for 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid is C=C(C(=O)OC(C)C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid?
The InChIKey is KTEXTWMMKBLJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-7(12(16)19-8(2)11(14)15)9-3-5-10(6-4-9)13(17)18/h3-6,8H,1H2,2H3,(H,14,15).
What are the key properties of 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid?
2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid has a molecular weight of 265.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)prop-2-enoyloxy]propanoic acid is sourced from PubChem (CID 137370463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).