(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal

C12H13NO5 — CID 125475611

IUPAC(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
SMILESCC(C=O)[C@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-8(6-14)10(5-13(15)16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6,8,10H,5,7H2,1H3/t8?,10-/m0/s1
InChIKeyIKBNATBJGKZZOL-HTLJXXAVSA-N
MW251.24 g/mol
LogP1.61
Rot. Bonds5

About (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal

(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal (PubChem CID 125475611) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal.

Molecular Properties

Compound Name(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
PubChem CID125475611
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
SMILESCC(C=O)[C@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO5/c1-8(6-14)10(5-13(15)16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6,8,10H,5,7H2,1H3/t8?,10-/m0/s1
InChIKeyIKBNATBJGKZZOL-HTLJXXAVSA-N
XLogP1.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581
[1,3-benzodioxol-5-yl(nitro)methyl] formate
CID 54078447
ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
CID 10501556
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
5-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 155127183
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
CID 25178403
5-[(3R,4R)-4-nitrohex-1-en-3-yl]-1,3-benzodioxole
CID 71762478
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
[1,3-benzodioxol-5-yl(nitro)methyl] carbonochloridate
CID 18995604
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
5-(1-chloro-4-methylpentan-3-yl)-1,3-benzodioxole
CID 82084566

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal?
The IUPAC name of (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal (CID 125475611) is (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal.
What is the SMILES notation for (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal?
The canonical SMILES for (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal is CC(C=O)[C@H](C[N+](=O)[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal?
The InChIKey is IKBNATBJGKZZOL-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(6-14)10(5-13(15)16)9-2-3-11-12(4-9)18-7-17-11/h2-4,6,8,10H,5,7H2,1H3/t8?,10-/m0/s1.
What are the key properties of (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal?
(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal has a molecular weight of 251.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal is sourced from PubChem (CID 125475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).