(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid

C11H11NO6 — CID 59584488

IUPAC(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(CO)c(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c13-5-8-3-7(1-2-11(15)16)10(12(17)18)4-9(8)6-14/h1-4,13-14H,5-6H2,(H,15,16)/b2-1+
InChIKeyCKSMLGQHMLRFAS-OWOJBTEDSA-N
MW253.21 g/mol
LogP0.68
Rot. Bonds5

About (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid

(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid (PubChem CID 59584488) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
PubChem CID59584488
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(CO)c(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO6/c13-5-8-3-7(1-2-11(15)16)10(12(17)18)4-9(8)6-14/h1-4,13-14H,5-6H2,(H,15,16)/b2-1+
InChIKeyCKSMLGQHMLRFAS-OWOJBTEDSA-N
XLogP0.68
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.68
H-Bond Donors ≤ 53
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

(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
3-(6-nitro-3H-1,2-benzodioxol-5-yl)prop-2-enoic acid
CID 173454604
3-(6-nitro-2-oxo-1H-quinolin-7-yl)prop-2-enoic acid
CID 2749819
(2,4,5-trinitrophenyl)methanol
CID 53422846
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
CID 173277671

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid (CID 59584488) is (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(CO)c(CO)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid?
The InChIKey is CKSMLGQHMLRFAS-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11NO6/c13-5-8-3-7(1-2-11(15)16)10(12(17)18)4-9(8)6-14/h1-4,13-14H,5-6H2,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid?
(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 59584488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).