2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol

C14H9N3O4 — CID 135511712

IUPAC2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
SMILES[H]/N=c1\oc(-c2ccccc2O)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H9N3O4/c15-13-10-7-8(17(19)20)5-6-11(10)16-14(21-13)9-3-1-2-4-12(9)18/h1-7,15,18H/b15-13-
InChIKeyNVCUOQMLAVILQU-SQFISAMPSA-N
MW283.24 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol

2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol (PubChem CID 135511712) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol.

Molecular Properties

Compound Name2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
PubChem CID135511712
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
SMILES[H]/N=c1\oc(-c2ccccc2O)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H9N3O4/c15-13-10-7-8(17(19)20)5-6-11(10)16-14(21-13)9-3-1-2-4-12(9)18/h1-7,15,18H/b15-13-
InChIKeyNVCUOQMLAVILQU-SQFISAMPSA-N
XLogP2.59
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
2-(6-nitro-1,3-benzothiazol-2-yl)phenol
CID 162639439
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
CID 102242119
2-[5-(5-nitro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]phenol
CID 137155312
2-(6-nitro-4-phenylquinolin-2-yl)benzene-1,4-diol;hydrochloride
CID 135882421
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
2-(5-chloronaphthalen-1-yl)-6-nitro-1,3-benzoxazole
CID 95911084
3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol
CID 135687010
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
4-[5-[2-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzene-1,3-diol
CID 135499486
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093

Frequently Asked Questions

What is the IUPAC name of 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol?
The IUPAC name of 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol (CID 135511712) is 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol.
What is the SMILES notation for 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol?
The canonical SMILES for 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol is [H]/N=c1\oc(-c2ccccc2O)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol?
The InChIKey is NVCUOQMLAVILQU-SQFISAMPSA-N. The full InChI is InChI=1S/C14H9N3O4/c15-13-10-7-8(17(19)20)5-6-11(10)16-14(21-13)9-3-1-2-4-12(9)18/h1-7,15,18H/b15-13-.
What are the key properties of 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol?
2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol has a molecular weight of 283.24 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol is sourced from PubChem (CID 135511712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).