1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea

C16H13N5O5 — CID 18706504

IUPAC1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea
SMILESO=C(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)Nc1ccccc1
InChIInChI=1S/C16H13N5O5/c22-14-15(23)20-13-9(6-11(21(25)26)7-12(13)19-14)8-17-16(24)18-10-4-2-1-3-5-10/h1-7H,8H2,(H,19,22)(H,20,23)(H2,17,18,24)
InChIKeyACIHMASYYVJDBP-UHFFFAOYSA-N
MW355.31 g/mol
LogP1.45
Rot. Bonds4

About 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea

1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea (PubChem CID 18706504) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea
PubChem CID18706504
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea
SMILESO=C(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)Nc1ccccc1
InChIInChI=1S/C16H13N5O5/c22-14-15(23)20-13-9(6-11(21(25)26)7-12(13)19-14)8-17-16(24)18-10-4-2-1-3-5-10/h1-7H,8H2,(H,19,22)(H,20,23)(H2,17,18,24)
InChIKeyACIHMASYYVJDBP-UHFFFAOYSA-N
XLogP1.45
TPSA149.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea (CID 18706504) is 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea is O=C(NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)Nc1ccccc1.
What is the InChIKey of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea?
The InChIKey is ACIHMASYYVJDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5/c22-14-15(23)20-13-9(6-11(21(25)26)7-12(13)19-14)8-17-16(24)18-10-4-2-1-3-5-10/h1-7H,8H2,(H,19,22)(H,20,23)(H2,17,18,24).
What are the key properties of 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea?
1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea has a molecular weight of 355.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-3-phenylurea is sourced from PubChem (CID 18706504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).