(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid

C9H8ClNO5 — CID 90041073

IUPAC(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
SMILESC[C@H](Oc1cccc([N+](=O)[O-])c1Cl)C(=O)O
InChIInChI=1S/C9H8ClNO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)10)11(14)15/h2-5H,1H3,(H,12,13)/t5-/m0/s1
InChIKeyBHGMDQACOCRCFE-YFKPBYRVSA-N
MW245.62 g/mol
LogP2.10
Rot. Bonds4

About (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid

(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid (PubChem CID 90041073) has the molecular formula C9H8ClNO5 and a molecular weight of 245.62 g/mol. Its IUPAC name is (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
PubChem CID90041073
Molecular FormulaC9H8ClNO5
Molecular Weight245.62 g/mol
Exact Mass245.01
IUPAC Name(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid
SMILESC[C@H](Oc1cccc([N+](=O)[O-])c1Cl)C(=O)O
InChIInChI=1S/C9H8ClNO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)10)11(14)15/h2-5H,1H3,(H,12,13)/t5-/m0/s1
InChIKeyBHGMDQACOCRCFE-YFKPBYRVSA-N
XLogP2.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
(2-chloro-3-nitrophenyl) acetate
CID 70379964
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
N-(2-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943656
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
2-[(2-chloro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 114036643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid?
The IUPAC name of (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid (CID 90041073) is (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid.
What is the SMILES notation for (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid?
The canonical SMILES for (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid is C[C@H](Oc1cccc([N+](=O)[O-])c1Cl)C(=O)O.
What is the InChIKey of (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid?
The InChIKey is BHGMDQACOCRCFE-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8ClNO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)10)11(14)15/h2-5H,1H3,(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid?
(2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid has a molecular weight of 245.62 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-3-nitrophenoxy)propanoic acid is sourced from PubChem (CID 90041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).