(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal

C15H17NO3 — CID 101495119

IUPAC(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal
SMILESCC(C)[C@@H](C=O)C(C#Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H17NO3/c1-12(2)15(11-17)14(10-16(18)19)9-8-13-6-4-3-5-7-13/h3-7,11-12,14-15H,10H2,1-2H3/t14?,15-/m1/s1
InChIKeyHJFLOFXYAZBTGO-YSSOQSIOSA-N
MW259.30 g/mol
LogP2.40
Rot. Bonds5

About (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal

(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal (PubChem CID 101495119) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal.

Molecular Properties

Compound Name(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal
PubChem CID101495119
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal
SMILESCC(C)[C@@H](C=O)C(C#Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C15H17NO3/c1-12(2)15(11-17)14(10-16(18)19)9-8-13-6-4-3-5-7-13/h3-7,11-12,14-15H,10H2,1-2H3/t14?,15-/m1/s1
InChIKeyHJFLOFXYAZBTGO-YSSOQSIOSA-N
XLogP2.40
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenylbut-3-yn-2-yl)formamide
CID 15188374
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
(3-methyl-1-nitrobutan-2-yl)sulfanylbenzene
CID 25208004
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
2-(2-nitro-1-phenylethyl)pent-4-enal
CID 74425865
4-nitro-3-phenylbutanal
CID 75046041
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271
diethyl 2-[(2R)-4-(4-methoxyphenyl)-1-nitrobut-3-yn-2-yl]propanedioate
CID 102416979
(2-nitro-1-phenylethyl)benzene
CID 11521460
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal?
The IUPAC name of (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal (CID 101495119) is (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal.
What is the SMILES notation for (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal?
The canonical SMILES for (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal is CC(C)[C@@H](C=O)C(C#Cc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal?
The InChIKey is HJFLOFXYAZBTGO-YSSOQSIOSA-N. The full InChI is InChI=1S/C15H17NO3/c1-12(2)15(11-17)14(10-16(18)19)9-8-13-6-4-3-5-7-13/h3-7,11-12,14-15H,10H2,1-2H3/t14?,15-/m1/s1.
What are the key properties of (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal?
(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal has a molecular weight of 259.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal is sourced from PubChem (CID 101495119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).