6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine

C14H11N3O3 — CID 136834947

IUPAC6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine
SMILES[H]/N=C1\OC(c2ccccc2)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H11N3O3/c15-13-11-8-10(17(18)19)6-7-12(11)16-14(20-13)9-4-2-1-3-5-9/h1-8,14-16H/b15-13-
InChIKeyCAQQYKYVVHKIAW-SQFISAMPSA-N
MW269.26 g/mol
LogP3.06
Rot. Bonds2

About 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine

6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine (PubChem CID 136834947) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine.

Molecular Properties

Compound Name6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine
PubChem CID136834947
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine
SMILES[H]/N=C1\OC(c2ccccc2)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H11N3O3/c15-13-11-8-10(17(18)19)6-7-12(11)16-14(20-13)9-4-2-1-3-5-9/h1-8,14-16H/b15-13-
InChIKeyCAQQYKYVVHKIAW-SQFISAMPSA-N
XLogP3.06
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
5-nitro-2-phenylindene-1,3-dione
CID 12776975
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
(6R)-3-benzylsulfanyl-6-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408057
(6S)-3-methylsulfanyl-6-(3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402822
(2S,6S)-2-(4-nitrophenyl)-6-phenyl-1,3-oxazinan-4-one
CID 102323795
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
2-methyl-5-nitro-2-phenyl-1H-indol-3-one
CID 10934457
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine?
The IUPAC name of 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine (CID 136834947) is 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine.
What is the SMILES notation for 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine?
The canonical SMILES for 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine is [H]/N=C1\OC(c2ccccc2)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine?
The InChIKey is CAQQYKYVVHKIAW-SQFISAMPSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-13-11-8-10(17(18)19)6-7-12(11)16-14(20-13)9-4-2-1-3-5-9/h1-8,14-16H/b15-13-.
What are the key properties of 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine?
6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine has a molecular weight of 269.26 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-phenyl-1,2-dihydro-3,1-benzoxazin-4-imine is sourced from PubChem (CID 136834947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).