2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid

C13H18N2O5 — CID 80737861

IUPAC2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1cc(OC)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-4-9(13(16)17)8-14-10-5-11(15(18)19)7-12(6-10)20-2/h5-7,9,14H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFUPBLCOEXABGDD-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.52
Rot. Bonds8

About 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid

2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid (PubChem CID 80737861) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
PubChem CID80737861
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1cc(OC)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H18N2O5/c1-3-4-9(13(16)17)8-14-10-5-11(15(18)19)7-12(6-10)20-2/h5-7,9,14H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFUPBLCOEXABGDD-UHFFFAOYSA-N
XLogP2.52
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.52
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-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
2-[(4-methoxy-2-nitroanilino)methyl]pentanoic acid
CID 65224121
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
CID 115430168
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
4-(3-methoxy-5-nitroanilino)benzoic acid
CID 80742746
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid (CID 80737861) is 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid is CCCC(CNc1cc(OC)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid?
The InChIKey is FUPBLCOEXABGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-4-9(13(16)17)8-14-10-5-11(15(18)19)7-12(6-10)20-2/h5-7,9,14H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid?
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 80737861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).