(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol

C11H14N2O4 — CID 54090204

IUPAC(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2[C@H](N)[C@H]1O
InChIInChI=1S/C11H14N2O4/c1-11(2)10(14)9(12)7-4-3-6(13(15)16)5-8(7)17-11/h3-5,9-10,14H,12H2,1-2H3/t9-,10+/m0/s1
InChIKeyMTHUMMQYWMNDJF-VHSXEESVSA-N
MW238.24 g/mol
LogP1.13
Rot. Bonds1

About (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol

(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol (PubChem CID 54090204) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
PubChem CID54090204
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc([N+](=O)[O-])ccc2[C@H](N)[C@H]1O
InChIInChI=1S/C11H14N2O4/c1-11(2)10(14)9(12)7-4-3-6(13(15)16)5-8(7)17-11/h3-5,9-10,14H,12H2,1-2H3/t9-,10+/m0/s1
InChIKeyMTHUMMQYWMNDJF-VHSXEESVSA-N
XLogP1.13
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
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

(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3S)-2,2-dimethyl-7-nitro-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol;hydrochloride
CID 45259301
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
(7bS)-2,2-dimethyl-5-nitro-7bH-oxireno[2,3-c]chromen-1a-ol
CID 87922648
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
4-amino-6-bromo-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 15634796
1-amino-6-nitro-2,3-dihydro-1H-inden-2-ol;1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 54498060

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol (CID 54090204) is (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol is CC1(C)Oc2cc([N+](=O)[O-])ccc2[C@H](N)[C@H]1O.
What is the InChIKey of (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is MTHUMMQYWMNDJF-VHSXEESVSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2)10(14)9(12)7-4-3-6(13(15)16)5-8(7)17-11/h3-5,9-10,14H,12H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol?
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 238.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 54090204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).