(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal

C15H15NO3 — CID 132555484

IUPAC(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
SMILESCC(C=O)[C@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C15H15NO3/c1-11(10-17)15(9-16(18)19)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,15H,9H2,1H3/t11?,15-/m0/s1
InChIKeySNQAFNVYTMDHOS-MHTVFEQDSA-N
MW257.29 g/mol
LogP3.04
Rot. Bonds5

About (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal

(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal (PubChem CID 132555484) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal.

Molecular Properties

Compound Name(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
PubChem CID132555484
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
SMILESCC(C=O)[C@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C15H15NO3/c1-11(10-17)15(9-16(18)19)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,15H,9H2,1H3/t11?,15-/m0/s1
InChIKeySNQAFNVYTMDHOS-MHTVFEQDSA-N
XLogP3.04
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.04
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'}

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Related Compounds

(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(E)-5-naphthalen-1-yl-6-nitrohex-2-enal
CID 23626065
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
CID 134950576
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
N-[(1R)-1-naphthalen-1-ylethyl]formamide
CID 87180924
1-(2-naphthalen-1-ylpentan-3-yl)naphthalene
CID 57238705
3-[(2S)-3-methyl-1-nitrobutan-2-yl]-1H-indole
CID 102028785

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal?
The IUPAC name of (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal (CID 132555484) is (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal.
What is the SMILES notation for (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal?
The canonical SMILES for (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal is CC(C=O)[C@H](C[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal?
The InChIKey is SNQAFNVYTMDHOS-MHTVFEQDSA-N. The full InChI is InChI=1S/C15H15NO3/c1-11(10-17)15(9-16(18)19)14-8-4-6-12-5-2-3-7-13(12)14/h2-8,10-11,15H,9H2,1H3/t11?,15-/m0/s1.
What are the key properties of (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal?
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal has a molecular weight of 257.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal is sourced from PubChem (CID 132555484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).