2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid

C13H17NO5 — CID 62740100

IUPAC2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-4-13(2,12(15)16)8-9-5-6-11(19-3)10(7-9)14(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyBNLXJLXEEFHFCP-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.65
Rot. Bonds6

About 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid

2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid (PubChem CID 62740100) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
PubChem CID62740100
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
SMILESCCC(C)(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-4-13(2,12(15)16)8-9-5-6-11(19-3)10(7-9)14(17)18/h5-7H,4,8H2,1-3H3,(H,15,16)
InChIKeyBNLXJLXEEFHFCP-UHFFFAOYSA-N
XLogP2.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.65
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-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
3-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pentan-3-amine
CID 65039851
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
2-[(4-methoxy-3-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 111432912
ethyl 3-(4-methoxy-3-nitrophenyl)-2-(propanoylamino)propanoate
CID 5105289
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid (CID 62740100) is 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid is CCC(C)(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid?
The InChIKey is BNLXJLXEEFHFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-4-13(2,12(15)16)8-9-5-6-11(19-3)10(7-9)14(17)18/h5-7H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid?
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 62740100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).