2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid

C10H9N3O4 — CID 84816495

IUPAC2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4/c11-5-8(12-6-10(14)15)7-3-1-2-4-9(7)13(16)17/h1-4,8,12H,6H2,(H,14,15)
InChIKeyZDQIGBYNIDXVAF-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.83
Rot. Bonds5

About 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid

2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid (PubChem CID 84816495) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
PubChem CID84816495
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
SMILESN#CC(NCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O4/c11-5-8(12-6-10(14)15)7-3-1-2-4-9(7)13(16)17/h1-4,8,12H,6H2,(H,14,15)
InChIKeyZDQIGBYNIDXVAF-UHFFFAOYSA-N
XLogP0.83
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.83
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

(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
2-[[cyano(1H-indol-3-yl)methyl]amino]acetic acid
CID 84816490
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
CID 84816458
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 139593766
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
cyanomethyl-[1-(2-nitrophenyl)propyl]carbamic acid
CID 86625227
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid (CID 84816495) is 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid is N#CC(NCC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is ZDQIGBYNIDXVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c11-5-8(12-6-10(14)15)7-3-1-2-4-9(7)13(16)17/h1-4,8,12H,6H2,(H,14,15).
What are the key properties of 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid?
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 235.20 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 84816495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).