N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide

C15H19N3O6 — CID 18645510

IUPACN'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
SMILESCC(=O)NN(C(C)=O)[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C15H19N3O6/c1-8(19)16-17(9(2)20)13-11-7-10(18(22)23)5-6-12(11)24-15(3,4)14(13)21/h5-7,13-14,21H,1-4H3,(H,16,19)/t13-,14+/m0/s1
InChIKeyFVCKSADRKVBTSE-UONOGXRCSA-N
MW337.33 g/mol
LogP1.07
Rot. Bonds2

About N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide

N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide (PubChem CID 18645510) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
PubChem CID18645510
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC NameN'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
SMILESCC(=O)NN(C(C)=O)[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C15H19N3O6/c1-8(19)16-17(9(2)20)13-11-7-10(18(22)23)5-6-12(11)24-15(3,4)14(13)21/h5-7,13-14,21H,1-4H3,(H,16,19)/t13-,14+/m0/s1
InChIKeyFVCKSADRKVBTSE-UONOGXRCSA-N
XLogP1.07
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
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
1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
CID 22845735
[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19021578
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 18645519
(3S,4R)-4-(tert-butylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;methanesulfonic acid
CID 13222945
(3R,4S)-4-(2-aminoanilino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 91574773
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide?
The IUPAC name of N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide (CID 18645510) is N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide.
What is the SMILES notation for N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide?
The canonical SMILES for N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide is CC(=O)NN(C(C)=O)[C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide?
The InChIKey is FVCKSADRKVBTSE-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-8(19)16-17(9(2)20)13-11-7-10(18(22)23)5-6-12(11)24-15(3,4)14(13)21/h5-7,13-14,21H,1-4H3,(H,16,19)/t13-,14+/m0/s1.
What are the key properties of N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide?
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide has a molecular weight of 337.33 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide is sourced from PubChem (CID 18645510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).