CID 15163983

C17H6N14O16 — CID 15163983

IUPAC—
SMILES[N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H6N14O16/c18-23-22-14-9(28(40)41)3-8(27(38)39)13(15(14)31(46)47)20-17-11(30(44)45)4-10(29(42)43)16(21-17)19-12-6(25(34)35)1-5(24(32)33)2-7(12)26(36)37/h1-4H,(H2,19,20,21)
InChIKeySLGPFFONLDDCEH-UHFFFAOYSA-N
MW662.32 g/mol
LogP4.78
Rot. Bonds13

About CID 15163983

CID 15163983 (PubChem CID 15163983) has the molecular formula C17H6N14O16 and a molecular weight of 662.32 g/mol.

Molecular Properties

Compound NameCID 15163983
PubChem CID15163983
Molecular FormulaC17H6N14O16
Molecular Weight662.32 g/mol
Exact Mass662.01
IUPAC Name—
SMILES[N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C17H6N14O16/c18-23-22-14-9(28(40)41)3-8(27(38)39)13(15(14)31(46)47)20-17-11(30(44)45)4-10(29(42)43)16(21-17)19-12-6(25(34)35)1-5(24(32)33)2-7(12)26(36)37/h1-4H,(H2,19,20,21)
InChIKeySLGPFFONLDDCEH-UHFFFAOYSA-N
XLogP4.78
TPSA430.83 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.32
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-Bis(picrylamino)-3,5-dinitropyridine
CID 14597089
6-nitro-N,N'-diphenylquinoxaline-2,3-diamine
CID 3793309
N-(2,4,6-Trinitrophenyl)-2-pyridinamine
CID 3089122
2,6-Pyridinediamine, N2,N6-bis(2,4,6-trinitrophenyl)-
CID 3084686
5-Nitro-2,4-bis{3-nitroanilino}-6-methylpyrimidine
CID 3122463
5-(m-Nitrophenylazo)-2,4,6-triaminopyrimidine
CID 208585
5-(p-Nitrophenylazo)-2,4,6-triaminopyrimidine
CID 217307
3,5-Bisnitro-2-{2,4,6-trisnitroanilino}pyridine
CID 3106274
5-nitro-N-{4-[(E)-phenyldiazenyl]phenyl}pyrimidine-4,6-diamine
CID 3693143
2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine
CID 155563805
2-Pyridinamine, 6-methyl-N-(2,4,6-trinitrophenyl)-
CID 4417769
2,6-Bis(picrylazo)-3,5-dinitropyridine
CID 143252

Frequently Asked Questions

What is the IUPAC name of CID 15163983?
The IUPAC name of CID 15163983 (CID 15163983) is not available.
What is the SMILES notation for CID 15163983?
The canonical SMILES for CID 15163983 is [N-]=[N+]=Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of CID 15163983?
The InChIKey is SLGPFFONLDDCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6N14O16/c18-23-22-14-9(28(40)41)3-8(27(38)39)13(15(14)31(46)47)20-17-11(30(44)45)4-10(29(42)43)16(21-17)19-12-6(25(34)35)1-5(24(32)33)2-7(12)26(36)37/h1-4H,(H2,19,20,21).
What are the key properties of CID 15163983?
CID 15163983 has a molecular weight of 662.32 g/mol, XLogP of 4.78, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15163983 is sourced from PubChem (CID 15163983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).