N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide

C19H17N3O5 — CID 67556249

IUPACN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1O
InChIInChI=1S/C19H17N3O5/c1-19(2)17(23)16(14-8-11(10-20)6-7-15(14)27-19)21-18(24)12-4-3-5-13(9-12)22(25)26/h3-9,16-17,23H,1-2H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyRPRYCBAKTKJULK-SJORKVTESA-N
MW367.36 g/mol
LogP2.47
Rot. Bonds3

About N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide (PubChem CID 67556249) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
PubChem CID67556249
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1O
InChIInChI=1S/C19H17N3O5/c1-19(2)17(23)16(14-8-11(10-20)6-7-15(14)27-19)21-18(24)12-4-3-5-13(9-12)22(25)26/h3-9,16-17,23H,1-2H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyRPRYCBAKTKJULK-SJORKVTESA-N
XLogP2.47
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.47
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

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]-2-fluorobenzamide
CID 70105277
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
N-[(6R,7R)-2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl]-3-nitrobenzamide
CID 54425813
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(3-nitrophenyl)guanidine
CID 57291737
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 54023580

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide?
The IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide (CID 67556249) is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide is CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1O.
What is the InChIKey of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide?
The InChIKey is RPRYCBAKTKJULK-SJORKVTESA-N. The full InChI is InChI=1S/C19H17N3O5/c1-19(2)17(23)16(14-8-11(10-20)6-7-15(14)27-19)21-18(24)12-4-3-5-13(9-12)22(25)26/h3-9,16-17,23H,1-2H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide?
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide has a molecular weight of 367.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 67556249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).