cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate

C12H10ClN3O5 — CID 8883668

IUPACcyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC#N
InChIInChI=1S/C12H10ClN3O5/c1-7(12(18)21-5-4-14)15-11(17)8-2-3-9(13)10(6-8)16(19)20/h2-3,6-7H,5H2,1H3,(H,15,17)/t7-/m0/s1
InChIKeyCWIUBCONNNOYCI-ZETCQYMHSA-N
MW311.68 g/mol
LogP1.43
Rot. Bonds5

About cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate

cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate (PubChem CID 8883668) has the molecular formula C12H10ClN3O5 and a molecular weight of 311.68 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namecyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
PubChem CID8883668
Molecular FormulaC12H10ClN3O5
Molecular Weight311.68 g/mol
Exact Mass311.03
IUPAC Namecyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC#N
InChIInChI=1S/C12H10ClN3O5/c1-7(12(18)21-5-4-14)15-11(17)8-2-3-9(13)10(6-8)16(19)20/h2-3,6-7H,5H2,1H3,(H,15,17)/t7-/m0/s1
InChIKeyCWIUBCONNNOYCI-ZETCQYMHSA-N
XLogP1.43
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883763
4-chloro-3-nitrobenzohydrazide
CID 3704353
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9224659
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate (CID 8883668) is cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
The InChIKey is CWIUBCONNNOYCI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10ClN3O5/c1-7(12(18)21-5-4-14)15-11(17)8-2-3-9(13)10(6-8)16(19)20/h2-3,6-7H,5H2,1H3,(H,15,17)/t7-/m0/s1.
What are the key properties of cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate?
cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate has a molecular weight of 311.68 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 8883668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).