2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid

C14H13N3O4 — CID 84747317

IUPAC2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cccnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-14(19)13(16-9-10-3-2-6-15-8-10)11-4-1-5-12(7-11)17(20)21/h1-8,13,16H,9H2,(H,18,19)
InChIKeyMISNFNMEFLXZHO-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.91
Rot. Bonds6

About 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid

2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid (PubChem CID 84747317) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
PubChem CID84747317
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
SMILESO=C(O)C(NCc1cccnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13N3O4/c18-14(19)13(16-9-10-3-2-6-15-8-10)11-4-1-5-12(7-11)17(20)21/h1-8,13,16H,9H2,(H,18,19)
InChIKeyMISNFNMEFLXZHO-UHFFFAOYSA-N
XLogP1.91
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
CID 84747295
2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
CID 84747297
2-(4-ethoxyphenyl)-2-(pyridin-3-ylmethylamino)acetic acid
CID 82344800
(2S)-2-[(3-nitrophenyl)methylcarbamoylamino]-2-phenylacetic acid
CID 154342917
1-(3-nitrophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanol
CID 75441823
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
N'-[(3-nitrophenyl)methylideneamino]-N-(pyridin-3-ylmethyl)oxamide
CID 3102319
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid?
The IUPAC name of 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid (CID 84747317) is 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid?
The canonical SMILES for 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid is O=C(O)C(NCc1cccnc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid?
The InChIKey is MISNFNMEFLXZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-14(19)13(16-9-10-3-2-6-15-8-10)11-4-1-5-12(7-11)17(20)21/h1-8,13,16H,9H2,(H,18,19).
What are the key properties of 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid?
2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid has a molecular weight of 287.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid is sourced from PubChem (CID 84747317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).