3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol

C11H15N3O5 — CID 19894999

IUPAC3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol
SMILESNc1cc2c(cc1[N+](=O)[O-])N(CC(O)CO)CCO2
InChIInChI=1S/C11H15N3O5/c12-8-3-11-10(4-9(8)14(17)18)13(1-2-19-11)5-7(16)6-15/h3-4,7,15-16H,1-2,5-6,12H2
InChIKeyHQIQVPBXZHHANW-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.27
Rot. Bonds4

About 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol

3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol (PubChem CID 19894999) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol
PubChem CID19894999
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol
SMILESNc1cc2c(cc1[N+](=O)[O-])N(CC(O)CO)CCO2
InChIInChI=1S/C11H15N3O5/c12-8-3-11-10(4-9(8)14(17)18)13(1-2-19-11)5-7(16)6-15/h3-4,7,15-16H,1-2,5-6,12H2
InChIKeyHQIQVPBXZHHANW-UHFFFAOYSA-N
XLogP-0.27
TPSA122.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol?
The IUPAC name of 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol (CID 19894999) is 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol.
What is the SMILES notation for 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol?
The canonical SMILES for 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol is Nc1cc2c(cc1[N+](=O)[O-])N(CC(O)CO)CCO2.
What is the InChIKey of 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol?
The InChIKey is HQIQVPBXZHHANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c12-8-3-11-10(4-9(8)14(17)18)13(1-2-19-11)5-7(16)6-15/h3-4,7,15-16H,1-2,5-6,12H2.
What are the key properties of 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol?
3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol has a molecular weight of 269.26 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)propane-1,2-diol is sourced from PubChem (CID 19894999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).