6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one

C11H12N2O4 — CID 175096543

IUPAC6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
SMILESCCCC1NC(=O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C11H12N2O4/c1-2-3-10-12-11(14)8-6-7(13(15)16)4-5-9(8)17-10/h4-6,10H,2-3H2,1H3,(H,12,14)
InChIKeyMZHCQFGCARRRKR-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.84
Rot. Bonds3

About 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one

6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 175096543) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID175096543
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
SMILESCCCC1NC(=O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C11H12N2O4/c1-2-3-10-12-11(14)8-6-7(13(15)16)4-5-9(8)17-10/h4-6,10H,2-3H2,1H3,(H,12,14)
InChIKeyMZHCQFGCARRRKR-UHFFFAOYSA-N
XLogP1.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(difluoromethyl)-6-nitro-2,3-dihydro-1,3-benzoxazin-4-one
CID 70283133
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
3-methyl-8-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 623037
3-[(5S,8S,11S)-5-carbamoyl-16-nitro-7,10,13-trioxo-8-pentyl-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid
CID 59114175
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
2-[[(5S,8S,11S)-8-(4-aminobutyl)-11-ethyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-5-carbonyl]amino]acetic acid
CID 71127604
2-[(5S,8S,11S)-8-butan-2-yl-5-carbamoyl-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]acetic acid
CID 15432991
4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 118098671

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one (CID 175096543) is 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one is CCCC1NC(=O)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is MZHCQFGCARRRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-3-10-12-11(14)8-6-7(13(15)16)4-5-9(8)17-10/h4-6,10H,2-3H2,1H3,(H,12,14).
What are the key properties of 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one?
6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 236.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 175096543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).