3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid

C12H16N2O5 — CID 115427751

IUPAC3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(NCC(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-12(2,11(15)16)7-13-8-4-9(14(17)18)6-10(5-8)19-3/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyUUMFJGODCWNUAZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds6

About 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid

3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid (PubChem CID 115427751) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
PubChem CID115427751
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(NCC(C)(C)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-12(2,11(15)16)7-13-8-4-9(14(17)18)6-10(5-8)19-3/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyUUMFJGODCWNUAZ-UHFFFAOYSA-N
XLogP2.13
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.13
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

3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid (CID 115427751) is 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid is COc1cc(NCC(C)(C)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
The InChIKey is UUMFJGODCWNUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2,11(15)16)7-13-8-4-9(14(17)18)6-10(5-8)19-3/h4-6,13H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid?
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).