2-(2-nitro-N-propan-2-ylanilino)acetic acid

C11H14N2O4 — CID 60829532

IUPAC2-(2-nitro-N-propan-2-ylanilino)acetic acid
SMILESCC(C)N(CC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(2)12(7-11(14)15)9-5-3-4-6-10(9)13(16)17/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyCBMRYCMOLOXWNF-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.89
Rot. Bonds5

About 2-(2-nitro-N-propan-2-ylanilino)acetic acid

2-(2-nitro-N-propan-2-ylanilino)acetic acid (PubChem CID 60829532) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(2-nitro-N-propan-2-ylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-nitro-N-propan-2-ylanilino)acetic acid
PubChem CID60829532
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(2-nitro-N-propan-2-ylanilino)acetic acid
SMILESCC(C)N(CC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(2)12(7-11(14)15)9-5-3-4-6-10(9)13(16)17/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyCBMRYCMOLOXWNF-UHFFFAOYSA-N
XLogP1.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.89
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-(N-butan-2-yl-2-nitroanilino)acetic acid
CID 60840201
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
CID 55146227
2-[ethyl-[2-(N-methyl-2-nitroanilino)acetyl]amino]acetic acid
CID 119206374
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
2-[2-(dimethylsulfamoyl)-N-propan-2-ylanilino]acetic acid
CID 60829714
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
CID 60830041
4-methyl-2-[[[2-(N-methyl-2-nitroanilino)acetyl]amino]methyl]pentanoic acid
CID 119253503
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
CID 114041433

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-N-propan-2-ylanilino)acetic acid?
The IUPAC name of 2-(2-nitro-N-propan-2-ylanilino)acetic acid (CID 60829532) is 2-(2-nitro-N-propan-2-ylanilino)acetic acid.
What is the SMILES notation for 2-(2-nitro-N-propan-2-ylanilino)acetic acid?
The canonical SMILES for 2-(2-nitro-N-propan-2-ylanilino)acetic acid is CC(C)N(CC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-N-propan-2-ylanilino)acetic acid?
The InChIKey is CBMRYCMOLOXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(2)12(7-11(14)15)9-5-3-4-6-10(9)13(16)17/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-nitro-N-propan-2-ylanilino)acetic acid?
2-(2-nitro-N-propan-2-ylanilino)acetic acid has a molecular weight of 238.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-N-propan-2-ylanilino)acetic acid is sourced from PubChem (CID 60829532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).