2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid

C13H15N3O4 — CID 115499914

IUPAC2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H15N3O4/c1-9(2)7-15(8-13(17)18)11-3-4-12(16(19)20)10(5-11)6-14/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyGRKLUTYFFRGQTP-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.01
Rot. Bonds6

About 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid

2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid (PubChem CID 115499914) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
PubChem CID115499914
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
SMILESCC(C)CN(CC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C13H15N3O4/c1-9(2)7-15(8-13(17)18)11-3-4-12(16(19)20)10(5-11)6-14/h3-5,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyGRKLUTYFFRGQTP-UHFFFAOYSA-N
XLogP2.01
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
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

2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
3-(3-cyano-N-methyl-4-nitroanilino)propanoic acid
CID 113324125
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
2-(N-ethyl-4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83001917
2-[2-methylpropyl-(3-nitro-4-pyridinyl)amino]acetic acid
CID 63064145
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid?
The IUPAC name of 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid (CID 115499914) is 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid.
What is the SMILES notation for 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid?
The canonical SMILES for 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid is CC(C)CN(CC(=O)O)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid?
The InChIKey is GRKLUTYFFRGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9(2)7-15(8-13(17)18)11-3-4-12(16(19)20)10(5-11)6-14/h3-5,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid?
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid is sourced from PubChem (CID 115499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).