CID 59876562

C20H17N4O4 — CID 59876562

IUPAC—
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N]NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17N4O4/c1-14-12-17(23(25)26)13-18(24(27)28)19(14)21-22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,20,22H,1H3
InChIKeyHBCJIGFRZRUEJF-UHFFFAOYSA-N
MW377.38 g/mol
LogP4.34
Rot. Bonds7

About CID 59876562

CID 59876562 (PubChem CID 59876562) has the molecular formula C20H17N4O4 and a molecular weight of 377.38 g/mol.

Molecular Properties

Compound NameCID 59876562
PubChem CID59876562
Molecular FormulaC20H17N4O4
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name—
SMILESCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N]NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H17N4O4/c1-14-12-17(23(25)26)13-18(24(27)28)19(14)21-22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,20,22H,1H3
InChIKeyHBCJIGFRZRUEJF-UHFFFAOYSA-N
XLogP4.34
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of CID 59876562?
The IUPAC name of CID 59876562 (CID 59876562) is not available.
What is the SMILES notation for CID 59876562?
The canonical SMILES for CID 59876562 is Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N]NC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 59876562?
The InChIKey is HBCJIGFRZRUEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N4O4/c1-14-12-17(23(25)26)13-18(24(27)28)19(14)21-22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,20,22H,1H3.
What are the key properties of CID 59876562?
CID 59876562 has a molecular weight of 377.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59876562 is sourced from PubChem (CID 59876562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).