CID 10045678

C21H16N5O3 — CID 10045678

IUPAC—
SMILESCc1ccc(N2[N]C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H16N5O3/c1-15-7-11-18(12-8-15)25-21(27)24(17-5-3-2-4-6-17)22-20(23-25)16-9-13-19(14-10-16)26(28)29/h2-14H,1H3
InChIKeyOTKCIYLWQOTTJM-UHFFFAOYSA-N
MW386.39 g/mol
LogP4.23
Rot. Bonds4

About CID 10045678

CID 10045678 (PubChem CID 10045678) has the molecular formula C21H16N5O3 and a molecular weight of 386.39 g/mol.

Molecular Properties

Compound NameCID 10045678
PubChem CID10045678
Molecular FormulaC21H16N5O3
Molecular Weight386.39 g/mol
Exact Mass386.13
IUPAC Name—
SMILESCc1ccc(N2[N]C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C21H16N5O3/c1-15-7-11-18(12-8-15)25-21(27)24(17-5-3-2-4-6-17)22-20(23-25)16-9-13-19(14-10-16)26(28)29/h2-14H,1H3
InChIKeyOTKCIYLWQOTTJM-UHFFFAOYSA-N
XLogP4.23
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10045678?
The IUPAC name of CID 10045678 (CID 10045678) is not available.
What is the SMILES notation for CID 10045678?
The canonical SMILES for CID 10045678 is Cc1ccc(N2[N]C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of CID 10045678?
The InChIKey is OTKCIYLWQOTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N5O3/c1-15-7-11-18(12-8-15)25-21(27)24(17-5-3-2-4-6-17)22-20(23-25)16-9-13-19(14-10-16)26(28)29/h2-14H,1H3.
What are the key properties of CID 10045678?
CID 10045678 has a molecular weight of 386.39 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10045678 is sourced from PubChem (CID 10045678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).