(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol

C10H11ClN2O3 — CID 71542469

IUPAC(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol
SMILESO=[N+]([O-])c1ccccc1/C=N/C[C@H](O)CCl
InChIInChI=1S/C10H11ClN2O3/c11-5-9(14)7-12-6-8-3-1-2-4-10(8)13(15)16/h1-4,6,9,14H,5,7H2/b12-6+/t9-/m1/s1
InChIKeyWEMUFPRJBGOKMC-TZZQWBKVSA-N
MW242.66 g/mol
LogP1.61
Rot. Bonds5

About (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol

(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol (PubChem CID 71542469) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol
PubChem CID71542469
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol
SMILESO=[N+]([O-])c1ccccc1/C=N/C[C@H](O)CCl
InChIInChI=1S/C10H11ClN2O3/c11-5-9(14)7-12-6-8-3-1-2-4-10(8)13(15)16/h1-4,6,9,14H,5,7H2/b12-6+/t9-/m1/s1
InChIKeyWEMUFPRJBGOKMC-TZZQWBKVSA-N
XLogP1.61
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951
2-chloroethanamine;2-nitrobenzaldehyde;1-(2-nitrophenyl)-N-propylmethanimine;hydrochloride;hydroiodide
CID 158258939
N-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189
1-(2-nitrophenyl)-N-[[3-[[(2-nitrophenyl)methylideneamino]oxymethyl]phenyl]methoxy]methanimine
CID 2485291
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
ethanol;2-nitrobenzaldehyde
CID 175129011

Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol (CID 71542469) is (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol is O=[N+]([O-])c1ccccc1/C=N/C[C@H](O)CCl.
What is the InChIKey of (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol?
The InChIKey is WEMUFPRJBGOKMC-TZZQWBKVSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-5-9(14)7-12-6-8-3-1-2-4-10(8)13(15)16/h1-4,6,9,14H,5,7H2/b12-6+/t9-/m1/s1.
What are the key properties of (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol?
(2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol has a molecular weight of 242.66 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-[(2-nitrophenyl)methylideneamino]propan-2-ol is sourced from PubChem (CID 71542469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).