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

C11H13NO3 — CID 57342248

IUPAC(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene
SMILESC[C@H]([C@H]1CCOc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-8(12(13)14)9-6-7-15-11-5-3-2-4-10(9)11/h2-5,8-9H,6-7H2,1H3/t8-,9-/m1/s1
InChIKeyNEABTQSCCXRWGQ-RKDXNWHRSA-N
MW207.23 g/mol
LogP2.22
Rot. Bonds2

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

(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene (PubChem CID 57342248) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene
PubChem CID57342248
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene
SMILESC[C@H]([C@H]1CCOc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-8(12(13)14)9-6-7-15-11-5-3-2-4-10(9)11/h2-5,8-9H,6-7H2,1H3/t8-,9-/m1/s1
InChIKeyNEABTQSCCXRWGQ-RKDXNWHRSA-N
XLogP2.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.22
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-nitropropyl]-3,4-dihydro-2H-chromene
CID 57342249
2-(3,4-dihydro-2H-chromen-4-yl)propan-1-ol
CID 130128093
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylbutan-1-ol
CID 79446143
1-(3,4-dihydro-2H-chromen-4-yl)-2-methylpentan-1-amine
CID 107893468
1-(3,4-dihydro-2H-chromen-4-yl)butan-1-ol
CID 65411536
1-cyclopropyl-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 65412626
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
[1-(3,4-dihydro-2H-chromen-4-yl)-2-ethylbutyl]hydrazine
CID 105233719
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
[1-(3,4-dihydro-2H-chromen-4-yl)-2-propan-2-yloxyethyl]hydrazine
CID 105233876
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene?
The IUPAC name of (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene (CID 57342248) is (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene is C[C@H]([C@H]1CCOc2ccccc21)[N+](=O)[O-].
What is the InChIKey of (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene?
The InChIKey is NEABTQSCCXRWGQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(12(13)14)9-6-7-15-11-5-3-2-4-10(9)11/h2-5,8-9H,6-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene?
(4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene has a molecular weight of 207.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-nitroethyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 57342248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).