3-(2-nitro-3-pyridinyl)prop-2-enoic acid

C8H6N2O4 — CID 169460459

IUPAC3-(2-nitro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O4/c11-7(12)4-3-6-2-1-5-9-8(6)10(13)14/h1-5H,(H,11,12)
InChIKeyZZVXKPHHRPRJAH-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.09
Rot. Bonds3

About 3-(2-nitro-3-pyridinyl)prop-2-enoic acid

3-(2-nitro-3-pyridinyl)prop-2-enoic acid (PubChem CID 169460459) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 3-(2-nitro-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-nitro-3-pyridinyl)prop-2-enoic acid
PubChem CID169460459
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name3-(2-nitro-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C8H6N2O4/c11-7(12)4-3-6-2-1-5-9-8(6)10(13)14/h1-5H,(H,11,12)
InChIKeyZZVXKPHHRPRJAH-UHFFFAOYSA-N
XLogP1.09
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-cyano-3-pyridinyl)prop-2-enoic acid
CID 53414974
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
(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-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
N'-(2-nitro-3-pyridinyl)benzohydrazide
CID 14387403
(2-nitro-3-pyridinyl)methanol
CID 22416434
3-(8-hydroxyquinolin-5-yl)prop-2-enoic acid
CID 175924334

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitro-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(2-nitro-3-pyridinyl)prop-2-enoic acid (CID 169460459) is 3-(2-nitro-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-nitro-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-nitro-3-pyridinyl)prop-2-enoic acid is O=C(O)C=Cc1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitro-3-pyridinyl)prop-2-enoic acid?
The InChIKey is ZZVXKPHHRPRJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4/c11-7(12)4-3-6-2-1-5-9-8(6)10(13)14/h1-5H,(H,11,12).
What are the key properties of 3-(2-nitro-3-pyridinyl)prop-2-enoic acid?
3-(2-nitro-3-pyridinyl)prop-2-enoic acid has a molecular weight of 194.15 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitro-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 169460459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).