(2S)-2-chloro-3-methanimidoylpentanal

C6H10ClNO — CID 174336805

IUPAC(2S)-2-chloro-3-methanimidoylpentanal
SMILES[H]/N=C/C(CC)[C@H](Cl)C=O
InChIInChI=1S/C6H10ClNO/c1-2-5(3-8)6(7)4-9/h3-6,8H,2H2,1H3/b8-3+/t5?,6-/m1/s1
InChIKeyQCJWQIPLUUVERG-MEWUONRJSA-N
MW147.61 g/mol
LogP1.47
Rot. Bonds4

About (2S)-2-chloro-3-methanimidoylpentanal

(2S)-2-chloro-3-methanimidoylpentanal (PubChem CID 174336805) has the molecular formula C6H10ClNO and a molecular weight of 147.61 g/mol. Its IUPAC name is (2S)-2-chloro-3-methanimidoylpentanal.

Molecular Properties

Compound Name(2S)-2-chloro-3-methanimidoylpentanal
PubChem CID174336805
Molecular FormulaC6H10ClNO
Molecular Weight147.61 g/mol
Exact Mass147.05
IUPAC Name(2S)-2-chloro-3-methanimidoylpentanal
SMILES[H]/N=C/C(CC)[C@H](Cl)C=O
InChIInChI=1S/C6H10ClNO/c1-2-5(3-8)6(7)4-9/h3-6,8H,2H2,1H3/b8-3+/t5?,6-/m1/s1
InChIKeyQCJWQIPLUUVERG-MEWUONRJSA-N
XLogP1.47
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.61
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-chloro-3-methanimidoylpentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-methanimidoylhexanal
CID 174567624
2-ethyl-4-iminobutanal
CID 173121317
[(4S)-4-methanimidoyl-2,3-dimethylhexan-2-yl] carbamate
CID 174590998
[(4R)-4-methanimidoyl-2,3-dimethylhexan-2-yl] carbamate;hydrochloride
CID 174605763
1-iminobutan-2-ylphosphonic acid
CID 175269610
(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
4-imino-2-methylbutanal
CID 148810573
4-[(2S)-1-hydroxy-2-methanimidoylbutyl]benzenesulfinate
CID 174431758
2,4-dimethylhexan-1-imine
CID 88882138
2-ethylbut-3-yn-1-imine
CID 91160905
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
ethyl 2-methanimidoylbutanoate
CID 90815324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-3-methanimidoylpentanal?
The IUPAC name of (2S)-2-chloro-3-methanimidoylpentanal (CID 174336805) is (2S)-2-chloro-3-methanimidoylpentanal.
What is the SMILES notation for (2S)-2-chloro-3-methanimidoylpentanal?
The canonical SMILES for (2S)-2-chloro-3-methanimidoylpentanal is [H]/N=C/C(CC)[C@H](Cl)C=O.
What is the InChIKey of (2S)-2-chloro-3-methanimidoylpentanal?
The InChIKey is QCJWQIPLUUVERG-MEWUONRJSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-2-5(3-8)6(7)4-9/h3-6,8H,2H2,1H3/b8-3+/t5?,6-/m1/s1.
What are the key properties of (2S)-2-chloro-3-methanimidoylpentanal?
(2S)-2-chloro-3-methanimidoylpentanal has a molecular weight of 147.61 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-methanimidoylpentanal is sourced from PubChem (CID 174336805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).