2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one

C17H15N3O7 — CID 54320407

IUPAC2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1C(CCO)Oc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c21-8-7-15-17(22)18(10-11-3-1-2-4-13(11)20(25)26)14-6-5-12(19(23)24)9-16(14)27-15/h1-6,9,15,21H,7-8,10H2
InChIKeySRFXNYPELNWJFB-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.18
Rot. Bonds6

About 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one

2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 54320407) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID54320407
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Name2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1C(CCO)Oc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O7/c21-8-7-15-17(22)18(10-11-3-1-2-4-13(11)20(25)26)14-6-5-12(19(23)24)9-16(14)27-15/h1-6,9,15,21H,7-8,10H2
InChIKeySRFXNYPELNWJFB-UHFFFAOYSA-N
XLogP2.18
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 93052119
5-chloro-1-[(2-nitrophenyl)methyl]indole-2,3-dione
CID 15150642
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593
2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
CID 67623521
2-ethyl-7-methyl-4-[(2-phenylphenyl)methyl]-1,4-benzoxazin-3-one
CID 102222674
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
bis[(2-nitrophenyl)methyl] hydrogen phosphate;2-(2-hydroxyethyl)-3,4-bis[(2-nitrophenyl)methoxy]-2H-furan-5-one
CID 144525880
4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
CID 82143170
4-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82142332
(2-nitrophenyl)methanol
CID 11923
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one (CID 54320407) is 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one is O=C1C(CCO)Oc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is SRFXNYPELNWJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c21-8-7-15-17(22)18(10-11-3-1-2-4-13(11)20(25)26)14-6-5-12(19(23)24)9-16(14)27-15/h1-6,9,15,21H,7-8,10H2.
What are the key properties of 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one?
2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 373.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 54320407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).