(4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene

C12H15NO3 — CID 57342249

IUPAC(4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene
SMILESCC[C@H]([C@H]1CCOc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-2-11(13(14)15)9-7-8-16-12-6-4-3-5-10(9)12/h3-6,9,11H,2,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyRNZIUKZTZQVPRO-GXSJLCMTSA-N
MW221.26 g/mol
LogP2.61
Rot. Bonds3

About (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene

(4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene (PubChem CID 57342249) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene
PubChem CID57342249
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene
SMILESCC[C@H]([C@H]1CCOc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-2-11(13(14)15)9-7-8-16-12-6-4-3-5-10(9)12/h3-6,9,11H,2,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyRNZIUKZTZQVPRO-GXSJLCMTSA-N
XLogP2.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene
CID 57342248
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylbutan-1-ol
CID 79446143
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
[1-(3,4-dihydro-2H-chromen-4-yl)-2-ethylbutyl]hydrazine
CID 105233719
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
2-(3,4-dihydro-2H-chromen-4-yl)propan-1-ol
CID 130128093
1-(3,4-dihydro-2H-chromen-4-yl)butan-1-ol
CID 65411536
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylbutan-2-amine
CID 104770168
N-butan-2-yl-2-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 110680418
1-(3,4-dihydro-2H-chromen-4-yl)-N,3-diethylpentan-2-amine
CID 105034256
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-ethylbutan-1-amine
CID 115756745

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene?
The IUPAC name of (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene (CID 57342249) is (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene is CC[C@H]([C@H]1CCOc2ccccc21)[N+](=O)[O-].
What is the InChIKey of (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene?
The InChIKey is RNZIUKZTZQVPRO-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-11(13(14)15)9-7-8-16-12-6-4-3-5-10(9)12/h3-6,9,11H,2,7-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene?
(4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene has a molecular weight of 221.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-nitropropyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 57342249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).