(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal

C12H15NO4 — CID 102161157

IUPAC(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
SMILESCOc1ccc([C@H](C[N+](=O)[O-])[C@@H](C)C=O)cc1
InChIInChI=1S/C12H15NO4/c1-9(8-14)12(7-13(15)16)10-3-5-11(17-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3/t9-,12+/m0/s1
InChIKeyPOKAPHQUTJNOIO-JOYOIKCWSA-N
MW237.25 g/mol
LogP1.89
Rot. Bonds6

About (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal

(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal (PubChem CID 102161157) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal.

Molecular Properties

Compound Name(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
PubChem CID102161157
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
SMILESCOc1ccc([C@H](C[N+](=O)[O-])[C@@H](C)C=O)cc1
InChIInChI=1S/C12H15NO4/c1-9(8-14)12(7-13(15)16)10-3-5-11(17-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3/t9-,12+/m0/s1
InChIKeyPOKAPHQUTJNOIO-JOYOIKCWSA-N
XLogP1.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
CID 134950576
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal?
The IUPAC name of (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal (CID 102161157) is (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal.
What is the SMILES notation for (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal?
The canonical SMILES for (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal is COc1ccc([C@H](C[N+](=O)[O-])[C@@H](C)C=O)cc1.
What is the InChIKey of (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal?
The InChIKey is POKAPHQUTJNOIO-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(8-14)12(7-13(15)16)10-3-5-11(17-2)6-4-10/h3-6,8-9,12H,7H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal?
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal has a molecular weight of 237.25 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal is sourced from PubChem (CID 102161157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).