CID 16742221

C30H20N2O5 — CID 16742221

IUPAC—
SMILESCN1C[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C30H20N2O5/c1-31-16-24(18-9-4-10-19(15-18)32(36)37)29(26(33)20-11-2-3-12-21(20)27(29)34)30(31)23-14-6-8-17-7-5-13-22(25(17)23)28(30)35/h2-15,24H,16H2,1H3/t24-,30-/m0/s1
InChIKeyHYQQBVQRDSYAAI-NGQVCNFZSA-N
MW488.50 g/mol
LogP4.93
Rot. Bonds2

About CID 16742221

CID 16742221 (PubChem CID 16742221) has the molecular formula C30H20N2O5 and a molecular weight of 488.50 g/mol.

Molecular Properties

Compound NameCID 16742221
PubChem CID16742221
Molecular FormulaC30H20N2O5
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name—
SMILESCN1C[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13
InChIInChI=1S/C30H20N2O5/c1-31-16-24(18-9-4-10-19(15-18)32(36)37)29(26(33)20-11-2-3-12-21(20)27(29)34)30(31)23-14-6-8-17-7-5-13-22(25(17)23)28(30)35/h2-15,24H,16H2,1H3/t24-,30-/m0/s1
InChIKeyHYQQBVQRDSYAAI-NGQVCNFZSA-N
XLogP4.93
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 CID 16742221?
The IUPAC name of CID 16742221 (CID 16742221) is not available.
What is the SMILES notation for CID 16742221?
The canonical SMILES for CID 16742221 is CN1C[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)c3ccccc3C2=O)[C@]12C(=O)c1cccc3cccc2c13.
What is the InChIKey of CID 16742221?
The InChIKey is HYQQBVQRDSYAAI-NGQVCNFZSA-N. The full InChI is InChI=1S/C30H20N2O5/c1-31-16-24(18-9-4-10-19(15-18)32(36)37)29(26(33)20-11-2-3-12-21(20)27(29)34)30(31)23-14-6-8-17-7-5-13-22(25(17)23)28(30)35/h2-15,24H,16H2,1H3/t24-,30-/m0/s1.
What are the key properties of CID 16742221?
CID 16742221 has a molecular weight of 488.50 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16742221 is sourced from PubChem (CID 16742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).