7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

C20H20N4O4 — CID 18706640

IUPAC7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESC=CCC(Cc1ccccc1)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C20H20N4O4/c1-2-6-15(9-13-7-4-3-5-8-13)21-12-14-10-16(24(27)28)11-17-18(14)23-20(26)19(25)22-17/h2-5,7-8,10-11,15,21H,1,6,9,12H2,(H,22,25)(H,23,26)
InChIKeyGMXMOBANNZWEDJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.40
Rot. Bonds8

About 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706640) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID18706640
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESC=CCC(Cc1ccccc1)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C20H20N4O4/c1-2-6-15(9-13-7-4-3-5-8-13)21-12-14-10-16(24(27)28)11-17-18(14)23-20(26)19(25)22-17/h2-5,7-8,10-11,15,21H,1,6,9,12H2,(H,22,25)(H,23,26)
InChIKeyGMXMOBANNZWEDJ-UHFFFAOYSA-N
XLogP2.40
TPSA120.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 18706640) is 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is C=CCC(Cc1ccccc1)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is GMXMOBANNZWEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-6-15(9-13-7-4-3-5-8-13)21-12-14-10-16(24(27)28)11-17-18(14)23-20(26)19(25)22-17/h2-5,7-8,10-11,15,21H,1,6,9,12H2,(H,22,25)(H,23,26).
What are the key properties of 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 380.40 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(1-phenylpent-4-en-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).