2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid

C10H8N2O7 — CID 87543788

IUPAC2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O7/c1-5(10(14)15)9(13)7-3-2-6(11(16)17)4-8(7)12(18)19/h2-4,9,13H,1H2,(H,14,15)
InChIKeyQGWCKTOLPBQSER-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.18
Rot. Bonds5

About 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid

2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid (PubChem CID 87543788) has the molecular formula C10H8N2O7 and a molecular weight of 268.18 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
PubChem CID87543788
Molecular FormulaC10H8N2O7
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Name2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O7/c1-5(10(14)15)9(13)7-3-2-6(11(16)17)4-8(7)12(18)19/h2-4,9,13H,1H2,(H,14,15)
InChIKeyQGWCKTOLPBQSER-UHFFFAOYSA-N
XLogP1.18
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-(2,4-dinitrophenyl)but-3-en-1-ol
CID 10681381
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 15524888
acetic acid;bis(2,4-dinitrophenol)
CID 88801874

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid (CID 87543788) is 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid is C=C(C(=O)O)C(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid?
The InChIKey is QGWCKTOLPBQSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O7/c1-5(10(14)15)9(13)7-3-2-6(11(16)17)4-8(7)12(18)19/h2-4,9,13H,1H2,(H,14,15).
What are the key properties of 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid?
2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid has a molecular weight of 268.18 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid is sourced from PubChem (CID 87543788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).