2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid

C13H18N2O4 — CID 114041433

IUPAC2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-10(3)14(8-12(16)17)11-7-5-6-9(2)13(11)15(18)19/h5-7,10H,4,8H2,1-3H3,(H,16,17)
InChIKeyLPVFKRMAWVZUCF-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.59
Rot. Bonds6

About 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid

2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid (PubChem CID 114041433) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
PubChem CID114041433
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-10(3)14(8-12(16)17)11-7-5-6-9(2)13(11)15(18)19/h5-7,10H,4,8H2,1-3H3,(H,16,17)
InChIKeyLPVFKRMAWVZUCF-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.59
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
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
2-[N-butan-2-yl-2-(dimethylsulfamoyl)anilino]acetic acid
CID 60839864
(3R)-3-(3-methyl-2-nitrophenoxy)butanoic acid
CID 103547932
2-(N,3-dimethyl-2-nitroanilino)-2-methylpropan-1-ol
CID 114041923

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid (CID 114041433) is 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid is CCC(C)N(CC(=O)O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid?
The InChIKey is LPVFKRMAWVZUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-10(3)14(8-12(16)17)11-7-5-6-9(2)13(11)15(18)19/h5-7,10H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid?
2-(N-butan-2-yl-3-methyl-2-nitroanilino)acetic acid has a molecular weight of 266.30 g/mol, XLogP of 2.59, 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-3-methyl-2-nitroanilino)acetic acid is sourced from PubChem (CID 114041433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).