(4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one

C15H19NO4 — CID 24754727

IUPAC(4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one
SMILESCC(C)C(=O)[C@H](C)[C@H]1Oc2ccccc2CC1[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-9(2)14(17)10(3)15-12(16(18)19)8-11-6-4-5-7-13(11)20-15/h4-7,9-10,12,15H,8H2,1-3H3/t10-,12?,15+/m0/s1
InChIKeySHFCFVISTBWCFF-PJRDJYAKSA-N
MW277.32 g/mol
LogP2.50
Rot. Bonds4

About (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one

(4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one (PubChem CID 24754727) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one.

Molecular Properties

Compound Name(4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one
PubChem CID24754727
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one
SMILESCC(C)C(=O)[C@H](C)[C@H]1Oc2ccccc2CC1[N+](=O)[O-]
InChIInChI=1S/C15H19NO4/c1-9(2)14(17)10(3)15-12(16(18)19)8-11-6-4-5-7-13(11)20-15/h4-7,9-10,12,15H,8H2,1-3H3/t10-,12?,15+/m0/s1
InChIKeySHFCFVISTBWCFF-PJRDJYAKSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3S)-2-(4-methoxyphenyl)-3-nitro-3,4-dihydro-2H-chromene
CID 129439266
(2S,3S)-2-(difluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 171921029
(2S,3R)-3-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 163392607
4-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutan-2-ol
CID 66363239
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
N-methyl-N-(4-nitrophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 56684916
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
CID 99628312
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanamide
CID 79012981
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butanamide
CID 115676291
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111948865

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one?
The IUPAC name of (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one (CID 24754727) is (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one.
What is the SMILES notation for (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one?
The canonical SMILES for (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one is CC(C)C(=O)[C@H](C)[C@H]1Oc2ccccc2CC1[N+](=O)[O-].
What is the InChIKey of (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one?
The InChIKey is SHFCFVISTBWCFF-PJRDJYAKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(2)14(17)10(3)15-12(16(18)19)8-11-6-4-5-7-13(11)20-15/h4-7,9-10,12,15H,8H2,1-3H3/t10-,12?,15+/m0/s1.
What are the key properties of (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one?
(4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one has a molecular weight of 277.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-4-[(2R)-3-nitro-3,4-dihydro-2H-chromen-2-yl]pentan-3-one is sourced from PubChem (CID 24754727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).