(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile

C14H10N8O5 — CID 40732293

IUPAC(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile
SMILESCC1=C(n2nnc([N+](=O)[O-])n2)[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1
InChIInChI=1S/C14H10N8O5/c1-7-12(20-18-14(17-19-20)22(25)26)11(9(6-15)13(16)27-7)8-4-2-3-5-10(8)21(23)24/h2-5,11H,16H2,1H3/t11-/m0/s1
InChIKeyQJHOKDLUXVXCIF-NSHDSACASA-N
MW370.29 g/mol
LogP1.19
Rot. Bonds4

About (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile

(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile (PubChem CID 40732293) has the molecular formula C14H10N8O5 and a molecular weight of 370.29 g/mol. Its IUPAC name is (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile
PubChem CID40732293
Molecular FormulaC14H10N8O5
Molecular Weight370.29 g/mol
Exact Mass370.08
IUPAC Name(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile
SMILESCC1=C(n2nnc([N+](=O)[O-])n2)[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1
InChIInChI=1S/C14H10N8O5/c1-7-12(20-18-14(17-19-20)22(25)26)11(9(6-15)13(16)27-7)8-4-2-3-5-10(8)21(23)24/h2-5,11H,16H2,1H3/t11-/m0/s1
InChIKeyQJHOKDLUXVXCIF-NSHDSACASA-N
XLogP1.19
TPSA188.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
prop-2-enyl 6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3900252
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
(4S)-6-amino-4-(2-nitrophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 743726
6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3515007
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
ethyl 6-amino-5-cyano-4-(2,4-dinitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390304
ethyl 6-amino-5-cyano-4-(5-hydroxy-2-nitrophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390339
(4R)-6-amino-3-(4-methoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1287442
(4S)-6-amino-4-(2-chloro-6-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1289656
ethyl 5-acetyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 3128779
ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
CID 169391677

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile (CID 40732293) is (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile is CC1=C(n2nnc([N+](=O)[O-])n2)[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O1.
What is the InChIKey of (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile?
The InChIKey is QJHOKDLUXVXCIF-NSHDSACASA-N. The full InChI is InChI=1S/C14H10N8O5/c1-7-12(20-18-14(17-19-20)22(25)26)11(9(6-15)13(16)27-7)8-4-2-3-5-10(8)21(23)24/h2-5,11H,16H2,1H3/t11-/m0/s1.
What are the key properties of (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile?
(4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile has a molecular weight of 370.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-6-methyl-4-(2-nitrophenyl)-5-(5-nitrotetrazol-2-yl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 40732293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).