2-(N-butan-2-yl-2-nitroanilino)acetic acid

C12H16N2O4 — CID 60840201

IUPAC2-(N-butan-2-yl-2-nitroanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-9(2)13(8-12(15)16)10-6-4-5-7-11(10)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyAINMANQZILMNIX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.28
Rot. Bonds6

About 2-(N-butan-2-yl-2-nitroanilino)acetic acid

2-(N-butan-2-yl-2-nitroanilino)acetic acid (PubChem CID 60840201) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(N-butan-2-yl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-2-nitroanilino)acetic acid
PubChem CID60840201
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(N-butan-2-yl-2-nitroanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-3-9(2)13(8-12(15)16)10-6-4-5-7-11(10)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,15,16)
InChIKeyAINMANQZILMNIX-UHFFFAOYSA-N
XLogP2.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
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-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 119206374
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
2-[N-butan-2-yl-2-(dimethylsulfamoyl)anilino]acetic acid
CID 60839864
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
2-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-2-nitroanilino)acetic acid (CID 60840201) is 2-(N-butan-2-yl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-2-nitroanilino)acetic acid is CCC(C)N(CC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(N-butan-2-yl-2-nitroanilino)acetic acid?
The InChIKey is AINMANQZILMNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9(2)13(8-12(15)16)10-6-4-5-7-11(10)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(N-butan-2-yl-2-nitroanilino)acetic acid?
2-(N-butan-2-yl-2-nitroanilino)acetic acid has a molecular weight of 252.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-2-nitroanilino)acetic acid is sourced from PubChem (CID 60840201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).