2-[(2,4-dinitrophenyl)methylamino]pentanoic acid

C12H15N3O6 — CID 66220925

IUPAC2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15N3O6/c1-2-3-10(12(16)17)13-7-8-4-5-9(14(18)19)6-11(8)15(20)21/h4-6,10,13H,2-3,7H2,1H3,(H,16,17)
InChIKeySYIJDEYMPUUZSZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.85
Rot. Bonds8

About 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid

2-[(2,4-dinitrophenyl)methylamino]pentanoic acid (PubChem CID 66220925) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
PubChem CID66220925
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15N3O6/c1-2-3-10(12(16)17)13-7-8-4-5-9(14(18)19)6-11(8)15(20)21/h4-6,10,13H,2-3,7H2,1H3,(H,16,17)
InChIKeySYIJDEYMPUUZSZ-UHFFFAOYSA-N
XLogP1.85
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid (CID 66220925) is 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid is CCCC(NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid?
The InChIKey is SYIJDEYMPUUZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-2-3-10(12(16)17)13-7-8-4-5-9(14(18)19)6-11(8)15(20)21/h4-6,10,13H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid?
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid has a molecular weight of 297.27 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 66220925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).