2-(4-chloro-2-nitroanilino)propanoic acid

C9H9ClN2O4 — CID 43468856

IUPAC2-(4-chloro-2-nitroanilino)propanoic acid
SMILESCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9ClN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14)
InChIKeyGCCLSRLCSDXDKD-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-chloro-2-nitroanilino)propanoic acid

2-(4-chloro-2-nitroanilino)propanoic acid (PubChem CID 43468856) has the molecular formula C9H9ClN2O4 and a molecular weight of 244.63 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)propanoic acid
PubChem CID43468856
Molecular FormulaC9H9ClN2O4
Molecular Weight244.63 g/mol
Exact Mass244.03
IUPAC Name2-(4-chloro-2-nitroanilino)propanoic acid
SMILESCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9ClN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14)
InChIKeyGCCLSRLCSDXDKD-UHFFFAOYSA-N
XLogP2.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.13
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-iodo-2-nitroanilino)propanoic acid
CID 66064852
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
2-(4-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 62697134
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
methyl 2-(4-chloro-2-nitroanilino)-3-hydroxypropanoate
CID 62004731
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
2-(4-chloro-3-nitroanilino)propanoic acid
CID 66174319
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)propanoic acid?
The IUPAC name of 2-(4-chloro-2-nitroanilino)propanoic acid (CID 43468856) is 2-(4-chloro-2-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)propanoic acid?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)propanoic acid is CC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-chloro-2-nitroanilino)propanoic acid?
The InChIKey is GCCLSRLCSDXDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14).
What are the key properties of 2-(4-chloro-2-nitroanilino)propanoic acid?
2-(4-chloro-2-nitroanilino)propanoic acid has a molecular weight of 244.63 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)propanoic acid is sourced from PubChem (CID 43468856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).