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

C13H18N2O4 — CID 81066594

IUPAC3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1cccc([N+](=O)[O-])c1C)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-10(7-13(16)17)8-14-11-5-4-6-12(9(11)2)15(18)19/h4-6,10,14H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyVHRSTOWEMHWJKX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.82
Rot. Bonds7

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

3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid (PubChem CID 81066594) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
PubChem CID81066594
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
SMILESCCC(CNc1cccc([N+](=O)[O-])c1C)CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-3-10(7-13(16)17)8-14-11-5-4-6-12(9(11)2)15(18)19/h4-6,10,14H,3,7-8H2,1-2H3,(H,16,17)
InChIKeyVHRSTOWEMHWJKX-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

1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
3-[[2-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81067136
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid (CID 81066594) is 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid is CCC(CNc1cccc([N+](=O)[O-])c1C)CC(=O)O.
What is the InChIKey of 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid?
The InChIKey is VHRSTOWEMHWJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-10(7-13(16)17)8-14-11-5-4-6-12(9(11)2)15(18)19/h4-6,10,14H,3,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid?
3-[(2-methyl-3-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 3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid is sourced from PubChem (CID 81066594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).