2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial

C30H35Cl2N8O7+ — CID 159782616

IUPAC2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial
SMILESO=C[CH+]CCC=O.O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1.O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCCC1O2
InChIInChI=1S/C15H17ClN4O3.C10H11ClN4O2.C5H7O2/c16-12-5-4-10(8-17-12)9-18-6-7-19-13-3-1-2-11(23-13)14(15(18)19)20(21)22;11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17;6-4-2-1-3-5-7/h4-5,8,11,13H,1-3,6-7,9H2;1-2,5,7,12H,3-4,6H2;2,4-5H,1,3H2/q;;+1/b;10-7+;
InChIKeyNHNWNJXAIAZHNC-PIHOZGLFSA-N
MW690.57 g/mol
LogP3.79
Rot. Bonds10

About 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial

2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial (PubChem CID 159782616) has the molecular formula C30H35Cl2N8O7+ and a molecular weight of 690.57 g/mol. Its IUPAC name is 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial.

Molecular Properties

Compound Name2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial
PubChem CID159782616
Molecular FormulaC30H35Cl2N8O7+
Molecular Weight690.57 g/mol
Exact Mass689.20
IUPAC Name2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial
SMILESO=C[CH+]CCC=O.O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1.O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCCC1O2
InChIInChI=1S/C15H17ClN4O3.C10H11ClN4O2.C5H7O2/c16-12-5-4-10(8-17-12)9-18-6-7-19-13-3-1-2-11(23-13)14(15(18)19)20(21)22;11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17;6-4-2-1-3-5-7/h4-5,8,11,13H,1-3,6-7,9H2;1-2,5,7,12H,3-4,6H2;2,4-5H,1,3H2/q;;+1/b;10-7+;
InChIKeyNHNWNJXAIAZHNC-PIHOZGLFSA-N
XLogP3.79
TPSA177.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial?
The IUPAC name of 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial (CID 159782616) is 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial.
What is the SMILES notation for 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial?
The canonical SMILES for 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial is O=C[CH+]CCC=O.O=[N+]([O-])/C=C1\NCCN1Cc1ccc(Cl)nc1.O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCCC1O2.
What is the InChIKey of 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial?
The InChIKey is NHNWNJXAIAZHNC-PIHOZGLFSA-N. The full InChI is InChI=1S/C15H17ClN4O3.C10H11ClN4O2.C5H7O2/c16-12-5-4-10(8-17-12)9-18-6-7-19-13-3-1-2-11(23-13)14(15(18)19)20(21)22;11-9-2-1-8(5-13-9)6-14-4-3-12-10(14)7-15(16)17;6-4-2-1-3-5-7/h4-5,8,11,13H,1-3,6-7,9H2;1-2,5,7,12H,3-4,6H2;2,4-5H,1,3H2/q;;+1/b;10-7+;.
What are the key properties of 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial?
2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial has a molecular weight of 690.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;5-[(6-chloro-3-pyridinyl)methyl]-7-nitro-12-oxa-2,5-diazatricyclo[6.3.1.02,6]dodec-6-ene;pentanedial is sourced from PubChem (CID 159782616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).