2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile

C11H10N2O4 — CID 102169767

IUPAC2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile
SMILESN#CC[C@H]1COc2ccc([N+](=O)[O-])cc2[C@H]1O
InChIInChI=1S/C11H10N2O4/c12-4-3-7-6-17-10-2-1-8(13(15)16)5-9(10)11(7)14/h1-2,5,7,11,14H,3,6H2/t7-,11-/m0/s1
InChIKeyHONUTGMGMVJWLQ-CPCISQLKSA-N
MW234.21 g/mol
LogP1.55
Rot. Bonds2

About 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile

2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile (PubChem CID 102169767) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile
PubChem CID102169767
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile
SMILESN#CC[C@H]1COc2ccc([N+](=O)[O-])cc2[C@H]1O
InChIInChI=1S/C11H10N2O4/c12-4-3-7-6-17-10-2-1-8(13(15)16)5-9(10)11(7)14/h1-2,5,7,11,14H,3,6H2/t7-,11-/m0/s1
InChIKeyHONUTGMGMVJWLQ-CPCISQLKSA-N
XLogP1.55
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile
CID 102169763
6-nitro-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 59397335
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
2-cyclopropyl-4-nitrophenol
CID 58858109
(1R,2S)-7-nitro-1,2-dihydronaphthalene-1,2-diol
CID 45093035
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244
1-[(4S,5S)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 18650395
1-[(4R,5R)-4-hydroxy-7-nitro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]pyrrolidin-2-one
CID 67883801
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
The IUPAC name of 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile (CID 102169767) is 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile is N#CC[C@H]1COc2ccc([N+](=O)[O-])cc2[C@H]1O.
What is the InChIKey of 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
The InChIKey is HONUTGMGMVJWLQ-CPCISQLKSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-4-3-7-6-17-10-2-1-8(13(15)16)5-9(10)11(7)14/h1-2,5,7,11,14H,3,6H2/t7-,11-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile?
2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile has a molecular weight of 234.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-hydroxy-6-nitro-3,4-dihydro-2H-chromen-3-yl]acetonitrile is sourced from PubChem (CID 102169767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).