(2S)-3-(2-chlorophenyl)imino-2-nitropropanal

C9H7ClN2O3 — CID 7125121

IUPAC(2S)-3-(2-chlorophenyl)imino-2-nitropropanal
SMILESO=C[C@H](/C=N/c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O3/c10-8-3-1-2-4-9(8)11-5-7(6-13)12(14)15/h1-7H/b11-5+/t7-/m0/s1
InChIKeyADMAMZQKBQZCQX-AUEGDVLESA-N
MW226.62 g/mol
LogP1.89
Rot. Bonds4

About (2S)-3-(2-chlorophenyl)imino-2-nitropropanal

(2S)-3-(2-chlorophenyl)imino-2-nitropropanal (PubChem CID 7125121) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is (2S)-3-(2-chlorophenyl)imino-2-nitropropanal.

Molecular Properties

Compound Name(2S)-3-(2-chlorophenyl)imino-2-nitropropanal
PubChem CID7125121
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Name(2S)-3-(2-chlorophenyl)imino-2-nitropropanal
SMILESO=C[C@H](/C=N/c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O3/c10-8-3-1-2-4-9(8)11-5-7(6-13)12(14)15/h1-7H/b11-5+/t7-/m0/s1
InChIKeyADMAMZQKBQZCQX-AUEGDVLESA-N
XLogP1.89
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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ethyl 3-(2-chlorophenyl)imino-2-(4-phenylmethoxyphenyl)propanoate
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CID 124677145
calcium;1,2-dichlorobenzene;diformate
CID 174875023
1-chloro-2-nitrobenzene;methanol
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2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
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1-chloro-2-(nitromethylsulfonyl)benzene
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1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-chlorophenyl)imino-2-nitropropanal?
The IUPAC name of (2S)-3-(2-chlorophenyl)imino-2-nitropropanal (CID 7125121) is (2S)-3-(2-chlorophenyl)imino-2-nitropropanal.
What is the SMILES notation for (2S)-3-(2-chlorophenyl)imino-2-nitropropanal?
The canonical SMILES for (2S)-3-(2-chlorophenyl)imino-2-nitropropanal is O=C[C@H](/C=N/c1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of (2S)-3-(2-chlorophenyl)imino-2-nitropropanal?
The InChIKey is ADMAMZQKBQZCQX-AUEGDVLESA-N. The full InChI is InChI=1S/C9H7ClN2O3/c10-8-3-1-2-4-9(8)11-5-7(6-13)12(14)15/h1-7H/b11-5+/t7-/m0/s1.
What are the key properties of (2S)-3-(2-chlorophenyl)imino-2-nitropropanal?
(2S)-3-(2-chlorophenyl)imino-2-nitropropanal has a molecular weight of 226.62 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-chlorophenyl)imino-2-nitropropanal is sourced from PubChem (CID 7125121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).