ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C19H18N2O6 — CID 3813954

IUPACethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)CC1COc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6/c1-2-26-18(22)11-15-12-27-17-9-4-3-8-16(17)20(15)19(23)13-6-5-7-14(10-13)21(24)25/h3-10,15H,2,11-12H2,1H3
InChIKeyJHFVDALEAIDZSI-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 3813954) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID3813954
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Nameethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)CC1COc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O6/c1-2-26-18(22)11-15-12-27-17-9-4-3-8-16(17)20(15)19(23)13-6-5-7-14(10-13)21(24)25/h3-10,15H,2,11-12H2,1H3
InChIKeyJHFVDALEAIDZSI-UHFFFAOYSA-N
XLogP2.96
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 3813954) is ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is CCOC(=O)CC1COc2ccccc2N1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is JHFVDALEAIDZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-2-26-18(22)11-15-12-27-17-9-4-3-8-16(17)20(15)19(23)13-6-5-7-14(10-13)21(24)25/h3-10,15H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 370.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-nitrobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 3813954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).