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

C13H18N2O4 — CID 112648651

IUPAC2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1cc(C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-4-10(13(16)17)8-14-11-5-9(2)6-12(7-11)15(18)19/h5-7,10,14H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyDXVSDJJYZUANNL-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.82
Rot. Bonds7

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

2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid (PubChem CID 112648651) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
PubChem CID112648651
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
SMILESCCCC(CNc1cc(C)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-4-10(13(16)17)8-14-11-5-9(2)6-12(7-11)15(18)19/h5-7,10,14H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyDXVSDJJYZUANNL-UHFFFAOYSA-N
XLogP2.82
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
2-[(3-nitro-5-propan-2-yloxyanilino)methyl]butanoic acid
CID 80743047
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
2-[(3-fluoro-5-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107475171
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
CID 65224013
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid (CID 112648651) is 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid is CCCC(CNc1cc(C)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid?
The InChIKey is DXVSDJJYZUANNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-10(13(16)17)8-14-11-5-9(2)6-12(7-11)15(18)19/h5-7,10,14H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid?
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 112648651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).