1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea

C21H24N4O4 — CID 146403648

IUPAC1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea
SMILESCN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)C(=O)C1(C)C
InChIInChI=1S/C21H24N4O4/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(27)22-13-6-9-15(10-7-13)25(28)29/h6-12H,1-5H3,(H2,22,23,27)
InChIKeyWWPZOAXWLIHTAM-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.31
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea

1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea (PubChem CID 146403648) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea
PubChem CID146403648
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea
SMILESCN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)C(=O)C1(C)C
InChIInChI=1S/C21H24N4O4/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(27)22-13-6-9-15(10-7-13)25(28)29/h6-12H,1-5H3,(H2,22,23,27)
InChIKeyWWPZOAXWLIHTAM-UHFFFAOYSA-N
XLogP4.31
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
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 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea (CID 146403648) is 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea is CN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(C)C(=O)C1(C)C.
What is the InChIKey of 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea?
The InChIKey is WWPZOAXWLIHTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-20(2)16-12-14(8-11-17(16)24(5)21(3,4)18(20)26)23-19(27)22-13-6-9-15(10-7-13)25(28)29/h6-12H,1-5H3,(H2,22,23,27).
What are the key properties of 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea?
1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea has a molecular weight of 396.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(1,2,2,4,4-pentamethyl-3-oxoquinolin-6-yl)urea is sourced from PubChem (CID 146403648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).