N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide

C18H17N3O4 — CID 129403222

IUPACN-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide
SMILESC[C@@H](CC#N)NC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-13(9-10-19)20-18(22)16-11-15(7-8-17(16)21(23)24)25-12-14-5-3-2-4-6-14/h2-8,11,13H,9,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyHVHHSHYZUVJYEI-ZDUSSCGKSA-N
MW339.35 g/mol
LogP3.21
Rot. Bonds7

About N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide

N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide (PubChem CID 129403222) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide
PubChem CID129403222
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide
SMILESC[C@@H](CC#N)NC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-13(9-10-19)20-18(22)16-11-15(7-8-17(16)21(23)24)25-12-14-5-3-2-4-6-14/h2-8,11,13H,9,12H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyHVHHSHYZUVJYEI-ZDUSSCGKSA-N
XLogP3.21
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
(E)-1-(2-nitro-5-phenylmethoxyphenyl)but-2-en-1-one
CID 21353731
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55847174
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide?
The IUPAC name of N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide (CID 129403222) is N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide?
The canonical SMILES for N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide is C[C@@H](CC#N)NC(=O)c1cc(OCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide?
The InChIKey is HVHHSHYZUVJYEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-13(9-10-19)20-18(22)16-11-15(7-8-17(16)21(23)24)25-12-14-5-3-2-4-6-14/h2-8,11,13H,9,12H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide?
N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide has a molecular weight of 339.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyanopropan-2-yl]-2-nitro-5-phenylmethoxybenzamide is sourced from PubChem (CID 129403222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).