CID 177411837

C15H17N4O4 — CID 177411837

IUPAC—
SMILESCC1(C)N([O])/C(=C2\C=c3ccc([N+](=O)[O-])cc3=N2)N(O)C1(C)C
InChIInChI=1S/C15H17N4O4/c1-14(2)15(3,4)18(21)13(17(14)20)12-7-9-5-6-10(19(22)23)8-11(9)16-12/h5-8,20H,1-4H3/b13-12+
InChIKeyVIXNIYJYLWQFOY-OUKQBFOZSA-N
MW317.33 g/mol
LogP1.09
Rot. Bonds1

About CID 177411837

CID 177411837 (PubChem CID 177411837) has the molecular formula C15H17N4O4 and a molecular weight of 317.33 g/mol.

Molecular Properties

Compound NameCID 177411837
PubChem CID177411837
Molecular FormulaC15H17N4O4
Molecular Weight317.33 g/mol
Exact Mass317.12
IUPAC Name—
SMILESCC1(C)N([O])/C(=C2\C=c3ccc([N+](=O)[O-])cc3=N2)N(O)C1(C)C
InChIInChI=1S/C15H17N4O4/c1-14(2)15(3,4)18(21)13(17(14)20)12-7-9-5-6-10(19(22)23)8-11(9)16-12/h5-8,20H,1-4H3/b13-12+
InChIKeyVIXNIYJYLWQFOY-OUKQBFOZSA-N
XLogP1.09
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 177411837?
The IUPAC name of CID 177411837 (CID 177411837) is not available.
What is the SMILES notation for CID 177411837?
The canonical SMILES for CID 177411837 is CC1(C)N([O])/C(=C2\C=c3ccc([N+](=O)[O-])cc3=N2)N(O)C1(C)C.
What is the InChIKey of CID 177411837?
The InChIKey is VIXNIYJYLWQFOY-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H17N4O4/c1-14(2)15(3,4)18(21)13(17(14)20)12-7-9-5-6-10(19(22)23)8-11(9)16-12/h5-8,20H,1-4H3/b13-12+.
What are the key properties of CID 177411837?
CID 177411837 has a molecular weight of 317.33 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177411837 is sourced from PubChem (CID 177411837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).