2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid

C11H14N2O4 — CID 84747297

IUPAC2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
SMILESCC(C)NC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-7(2)12-10(11(14)15)8-4-3-5-9(6-8)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)
InChIKeyFGHBGIWMLWDBIM-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.72
Rot. Bonds5

About 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid

2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid (PubChem CID 84747297) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
PubChem CID84747297
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
SMILESCC(C)NC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-7(2)12-10(11(14)15)8-4-3-5-9(6-8)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)
InChIKeyFGHBGIWMLWDBIM-UHFFFAOYSA-N
XLogP1.72
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
CID 84747317

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid?
The IUPAC name of 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid (CID 84747297) is 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid?
The canonical SMILES for 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid is CC(C)NC(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid?
The InChIKey is FGHBGIWMLWDBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7(2)12-10(11(14)15)8-4-3-5-9(6-8)13(16)17/h3-7,10,12H,1-2H3,(H,14,15).
What are the key properties of 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid?
2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid has a molecular weight of 238.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid is sourced from PubChem (CID 84747297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).