9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one

C16H18ClN3O4 — CID 58722897

IUPAC9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one
SMILESCCCCCN1CCOc2cc3c(Cl)c([N+](=O)[O-])c(=O)[nH]c3cc21
InChIInChI=1S/C16H18ClN3O4/c1-2-3-4-5-19-6-7-24-13-8-10-11(9-12(13)19)18-16(21)15(14(10)17)20(22)23/h8-9H,2-7H2,1H3,(H,18,21)
InChIKeyIKSALYVUIHEGGP-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.48
Rot. Bonds5

About 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one

9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one (PubChem CID 58722897) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one
PubChem CID58722897
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one
SMILESCCCCCN1CCOc2cc3c(Cl)c([N+](=O)[O-])c(=O)[nH]c3cc21
InChIInChI=1S/C16H18ClN3O4/c1-2-3-4-5-19-6-7-24-13-8-10-11(9-12(13)19)18-16(21)15(14(10)17)20(22)23/h8-9H,2-7H2,1H3,(H,18,21)
InChIKeyIKSALYVUIHEGGP-UHFFFAOYSA-N
XLogP3.48
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one?
The IUPAC name of 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one (CID 58722897) is 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one?
The canonical SMILES for 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one is CCCCCN1CCOc2cc3c(Cl)c([N+](=O)[O-])c(=O)[nH]c3cc21.
What is the InChIKey of 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one?
The InChIKey is IKSALYVUIHEGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-2-3-4-5-19-6-7-24-13-8-10-11(9-12(13)19)18-16(21)15(14(10)17)20(22)23/h8-9H,2-7H2,1H3,(H,18,21).
What are the key properties of 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one?
9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one has a molecular weight of 351.79 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-nitro-4-pentyl-3,6-dihydro-2H-pyrido[2,3-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 58722897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).