2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid

C10H11ClN2O4 — CID 82364703

IUPAC2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
SMILESCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-6(10(14)15)12-5-7-2-3-8(11)9(4-7)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyOUPRXXRMBCQUNK-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.81
Rot. Bonds5

About 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid

2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid (PubChem CID 82364703) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
PubChem CID82364703
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
SMILESCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H11ClN2O4/c1-6(10(14)15)12-5-7-2-3-8(11)9(4-7)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15)
InChIKeyOUPRXXRMBCQUNK-UHFFFAOYSA-N
XLogP1.81
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.81
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

2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 78960354
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid (CID 82364703) is 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid is CC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid?
The InChIKey is OUPRXXRMBCQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-6(10(14)15)12-5-7-2-3-8(11)9(4-7)13(16)17/h2-4,6,12H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid?
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid has a molecular weight of 258.66 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid is sourced from PubChem (CID 82364703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).