(6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide

C10H5Cl2N5O2 — CID 22973116

IUPAC(6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide
SMILESCc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2nc1NC#N
InChIInChI=1S/C10H5Cl2N5O2/c1-4-10(14-3-13)16-6-2-5(11)7(12)9(17(18)19)8(6)15-4/h2H,1H3,(H,14,16)
InChIKeyAMRCYHDRMITVNS-UHFFFAOYSA-N
MW298.09 g/mol
LogP3.05
Rot. Bonds2

About (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide

(6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide (PubChem CID 22973116) has the molecular formula C10H5Cl2N5O2 and a molecular weight of 298.09 g/mol. Its IUPAC name is (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide.

Molecular Properties

Compound Name(6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide
PubChem CID22973116
Molecular FormulaC10H5Cl2N5O2
Molecular Weight298.09 g/mol
Exact Mass296.98
IUPAC Name(6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide
SMILESCc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2nc1NC#N
InChIInChI=1S/C10H5Cl2N5O2/c1-4-10(14-3-13)16-6-2-5(11)7(12)9(17(18)19)8(6)15-4/h2H,1H3,(H,14,16)
InChIKeyAMRCYHDRMITVNS-UHFFFAOYSA-N
XLogP3.05
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide?
The IUPAC name of (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide (CID 22973116) is (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide.
What is the SMILES notation for (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide?
The canonical SMILES for (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide is Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2nc1NC#N.
What is the InChIKey of (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide?
The InChIKey is AMRCYHDRMITVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N5O2/c1-4-10(14-3-13)16-6-2-5(11)7(12)9(17(18)19)8(6)15-4/h2H,1H3,(H,14,16).
What are the key properties of (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide?
(6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide has a molecular weight of 298.09 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-3-methyl-5-nitroquinoxalin-2-yl)cyanamide is sourced from PubChem (CID 22973116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).