2-(4-nitro-3-propan-2-yloxyanilino)acetic acid

C11H14N2O5 — CID 83002908

IUPAC2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
SMILESCC(C)Oc1cc(NCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(2)18-10-5-8(12-6-11(14)15)3-4-9(10)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15)
InChIKeyAYMKTXKZFUOKGP-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.88
Rot. Bonds6

About 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid

2-(4-nitro-3-propan-2-yloxyanilino)acetic acid (PubChem CID 83002908) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid.

Molecular Properties

Compound Name2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
PubChem CID83002908
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
SMILESCC(C)Oc1cc(NCC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-7(2)18-10-5-8(12-6-11(14)15)3-4-9(10)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15)
InChIKeyAYMKTXKZFUOKGP-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.88
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

2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid?
The IUPAC name of 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid (CID 83002908) is 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid.
What is the SMILES notation for 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid?
The canonical SMILES for 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid is CC(C)Oc1cc(NCC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid?
The InChIKey is AYMKTXKZFUOKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-7(2)18-10-5-8(12-6-11(14)15)3-4-9(10)13(16)17/h3-5,7,12H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid?
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid has a molecular weight of 254.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-3-propan-2-yloxyanilino)acetic acid is sourced from PubChem (CID 83002908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).