(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

C11H13NO4 — CID 53359511

IUPAC(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESC[C@@H]1C(O)Oc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7-9(6-12(14)15)8-4-2-3-5-10(8)16-11(7)13/h2-5,7,9,11,13H,6H2,1H3/t7-,9+,11?/m0/s1
InChIKeyGUKPCYMRSRNUNT-GZALTDKGSA-N
MW223.23 g/mol
LogP1.39
Rot. Bonds2

About (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (PubChem CID 53359511) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
PubChem CID53359511
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESC[C@@H]1C(O)Oc2ccccc2[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7-9(6-12(14)15)8-4-2-3-5-10(8)16-11(7)13/h2-5,7,9,11,13H,6H2,1H3/t7-,9+,11?/m0/s1
InChIKeyGUKPCYMRSRNUNT-GZALTDKGSA-N
XLogP1.39
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
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

(3S,4R)-6-fluoro-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359512
6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360973
8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360870
[(5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepin-5-yl]methanol
CID 66921005
(3R,4S)-3,4-dimethyl-3,4-dihydro-2H-chromen-2-ol
CID 164679988
methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920903
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
(2S,3R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-3-ol
CID 134958179
3-(nitromethyl)-2,3-dihydro-1H-inden-1-ol
CID 130114095
methyl (5S,6S)-3-chloro-5-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-6-carboxylate
CID 66920946
propyl (5S,6S)-3-chloro-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920959
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The IUPAC name of (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (CID 53359511) is (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.
What is the SMILES notation for (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The canonical SMILES for (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is C[C@@H]1C(O)Oc2ccccc2[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The InChIKey is GUKPCYMRSRNUNT-GZALTDKGSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-9(6-12(14)15)8-4-2-3-5-10(8)16-11(7)13/h2-5,7,9,11,13H,6H2,1H3/t7-,9+,11?/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 223.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 53359511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).