(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

C14H9N5O5 — CID 7012371

IUPAC(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
SMILESN#CC1=C(N)Oc2c([nH]c(=O)[nH]c2=O)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O5/c15-5-8-9(6-2-1-3-7(4-6)19(22)23)10-11(24-12(8)16)13(20)18-14(21)17-10/h1-4,9H,16H2,(H2,17,18,20,21)/t9-/m1/s1
InChIKeyMBXYIKSSCXKSJN-SECBINFHSA-N
MW327.26 g/mol
LogP0.19
Rot. Bonds2

About (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile

(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 7012371) has the molecular formula C14H9N5O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
PubChem CID7012371
Molecular FormulaC14H9N5O5
Molecular Weight327.26 g/mol
Exact Mass327.06
IUPAC Name(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
SMILESN#CC1=C(N)Oc2c([nH]c(=O)[nH]c2=O)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O5/c15-5-8-9(6-2-1-3-7(4-6)19(22)23)10-11(24-12(8)16)13(20)18-14(21)17-10/h1-4,9H,16H2,(H2,17,18,20,21)/t9-/m1/s1
InChIKeyMBXYIKSSCXKSJN-SECBINFHSA-N
XLogP0.19
TPSA167.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-amino-4-(3-nitrophenyl)-5,5-dioxo-4,6,7,8-tetrahydrothiopyrano[3,2-b]pyran-3-carbonitrile
CID 132932540
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 4542579
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(4R,7S)-2-amino-7-(4-fluorophenyl)-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1421339
2-amino-5,8-dimethyl-4-(3-nitrophenyl)-7-oxo-4H-pyrano[2,3-b]pyridine-3,6-dicarbonitrile
CID 133188581
(5S)-7-amino-5-(3-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 765321
(4S)-6-amino-3-(4-ethoxyphenyl)-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423873
(4S)-2-amino-5-diethoxyphosphoryl-4-(3-nitrophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 26414094
(4R)-2-amino-7-methyl-4-(4-nitrophenyl)-5-oxo-4,6-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 7157419
4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155519319
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061

Frequently Asked Questions

What is the IUPAC name of (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile (CID 7012371) is (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile is N#CC1=C(N)Oc2c([nH]c(=O)[nH]c2=O)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is MBXYIKSSCXKSJN-SECBINFHSA-N. The full InChI is InChI=1S/C14H9N5O5/c15-5-8-9(6-2-1-3-7(4-6)19(22)23)10-11(24-12(8)16)13(20)18-14(21)17-10/h1-4,9H,16H2,(H2,17,18,20,21)/t9-/m1/s1.
What are the key properties of (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile?
(8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 327.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-amino-8-(3-nitrophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 7012371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).