3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide

C12H14N2O5 — CID 19939968

IUPAC3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(C(N)=O)C1O
InChIInChI=1S/C12H14N2O5/c1-12(2)10(15)9(11(13)16)7-5-6(14(17)18)3-4-8(7)19-12/h3-5,9-10,15H,1-2H3,(H2,13,16)
InChIKeyNTUGBBVQELBLEK-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.70
Rot. Bonds2

About 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide

3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide (PubChem CID 19939968) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
PubChem CID19939968
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(C(N)=O)C1O
InChIInChI=1S/C12H14N2O5/c1-12(2)10(15)9(11(13)16)7-5-6(14(17)18)3-4-8(7)19-12/h3-5,9-10,15H,1-2H3,(H2,13,16)
InChIKeyNTUGBBVQELBLEK-UHFFFAOYSA-N
XLogP0.70
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.70
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
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
(3R,4S)-4-amino-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol
CID 54090204
(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
(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
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
CID 18351891
(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
1-cyano-1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-nitrophenyl)guanidine
CID 19882427

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide?
The IUPAC name of 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide (CID 19939968) is 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(C(N)=O)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide?
The InChIKey is NTUGBBVQELBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(2)10(15)9(11(13)16)7-5-6(14(17)18)3-4-8(7)19-12/h3-5,9-10,15H,1-2H3,(H2,13,16).
What are the key properties of 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide?
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide has a molecular weight of 266.25 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide is sourced from PubChem (CID 19939968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).