2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid

C10H12N2O5 — CID 62114273

IUPAC2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
SMILESCC(Oc1cc(CN)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N2O5/c1-6(10(13)14)17-9-4-7(5-11)2-3-8(9)12(15)16/h2-4,6H,5,11H2,1H3,(H,13,14)
InChIKeyHMJCARXWGVBTQP-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.91
Rot. Bonds5

About 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid

2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid (PubChem CID 62114273) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
PubChem CID62114273
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
SMILESCC(Oc1cc(CN)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H12N2O5/c1-6(10(13)14)17-9-4-7(5-11)2-3-8(9)12(15)16/h2-4,6H,5,11H2,1H3,(H,13,14)
InChIKeyHMJCARXWGVBTQP-UHFFFAOYSA-N
XLogP0.91
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.91
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-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
CID 62114280
(2R)-2-[5-(aminomethyl)-2-nitrophenoxy]-1-morpholin-4-ylpropan-1-one
CID 59924430
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]propanoic acid
CID 22622895
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid?
The IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid (CID 62114273) is 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid.
What is the SMILES notation for 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid?
The canonical SMILES for 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid is CC(Oc1cc(CN)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid?
The InChIKey is HMJCARXWGVBTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-6(10(13)14)17-9-4-7(5-11)2-3-8(9)12(15)16/h2-4,6H,5,11H2,1H3,(H,13,14).
What are the key properties of 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid?
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid has a molecular weight of 240.22 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid is sourced from PubChem (CID 62114273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).