(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

C17H19N3O4 — CID 91574773

IUPAC(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](Nc2ccccc2N)[C@H]1O
InChIInChI=1S/C17H19N3O4/c1-17(2)16(21)15(19-13-6-4-3-5-12(13)18)11-9-10(20(22)23)7-8-14(11)24-17/h3-9,15-16,19,21H,18H2,1-2H3/t15-,16+/m0/s1
InChIKeyQYIJCFLXFFEQBJ-JKSUJKDBSA-N
MW329.36 g/mol
LogP2.86
Rot. Bonds3

About (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol

(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 91574773) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID91574773
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](Nc2ccccc2N)[C@H]1O
InChIInChI=1S/C17H19N3O4/c1-17(2)16(21)15(19-13-6-4-3-5-12(13)18)11-9-10(20(22)23)7-8-14(11)24-17/h3-9,15-16,19,21H,18H2,1-2H3/t15-,16+/m0/s1
InChIKeyQYIJCFLXFFEQBJ-JKSUJKDBSA-N
XLogP2.86
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
ethyl N-[2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]phenyl]carbamate
CID 10385178
(2R,3R,4S)-2-(dimethoxymethyl)-4-(2-hydroxy-5-methoxyanilino)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69220917
(2R,3R,4S)-4-(5-bromo-2-hydroxyanilino)-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 69224820

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol (CID 91574773) is (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is CC1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](Nc2ccccc2N)[C@H]1O.
What is the InChIKey of (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is QYIJCFLXFFEQBJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2)16(21)15(19-13-6-4-3-5-12(13)18)11-9-10(20(22)23)7-8-14(11)24-17/h3-9,15-16,19,21H,18H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol?
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 329.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 91574773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).