CID 157394678

C31H32ClN3O2 — CID 157394678

IUPAC—
SMILESCC.O=[N+]([O-])c1cccc2ccccc12.[2H]C.[2H][2H].[2H][2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccccc3)nc(Cl)nc12
InChIInChI=1S/C18H11ClN2.C10H7NO2.C2H6.CH4.2H2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;;;/h1-11H;1-7H;1-2H3;1H4;2*1H/i4D,5D,6D,9D,10D,11D;;;1D;2*1+1D
InChIKeyBMKSMWJMKPEVKH-GRQGJLKTSA-N
MW525.14 g/mol
LogP10.01
Rot. Bonds2

About CID 157394678

CID 157394678 (PubChem CID 157394678) has the molecular formula C31H32ClN3O2 and a molecular weight of 525.14 g/mol.

Molecular Properties

Compound NameCID 157394678
PubChem CID157394678
Molecular FormulaC31H32ClN3O2
Molecular Weight525.14 g/mol
Exact Mass524.29
IUPAC Name—
SMILESCC.O=[N+]([O-])c1cccc2ccccc12.[2H]C.[2H][2H].[2H][2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccccc3)nc(Cl)nc12
InChIInChI=1S/C18H11ClN2.C10H7NO2.C2H6.CH4.2H2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;;;/h1-11H;1-7H;1-2H3;1H4;2*1H/i4D,5D,6D,9D,10D,11D;;;1D;2*1+1D
InChIKeyBMKSMWJMKPEVKH-GRQGJLKTSA-N
XLogP10.01
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.14
LogP ≤ 510.01
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157394678?
The IUPAC name of CID 157394678 (CID 157394678) is not available.
What is the SMILES notation for CID 157394678?
The canonical SMILES for CID 157394678 is CC.O=[N+]([O-])c1cccc2ccccc12.[2H]C.[2H][2H].[2H][2H].[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c(-c3ccccc3)nc(Cl)nc12.
What is the InChIKey of CID 157394678?
The InChIKey is BMKSMWJMKPEVKH-GRQGJLKTSA-N. The full InChI is InChI=1S/C18H11ClN2.C10H7NO2.C2H6.CH4.2H2/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-2;;;/h1-11H;1-7H;1-2H3;1H4;2*1H/i4D,5D,6D,9D,10D,11D;;;1D;2*1+1D.
What are the key properties of CID 157394678?
CID 157394678 has a molecular weight of 525.14 g/mol, XLogP of 10.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157394678 is sourced from PubChem (CID 157394678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).