3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

C22H18N4O10 — CID 175360707

IUPAC3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1cc2c(c([N+](=O)[O-])c1)NC(CC#CCC1COc3cc(C(=O)O)cc([N+](=O)[O-])c3N1)CO2
InChIInChI=1S/C22H18N4O10/c27-21(28)11-5-15(25(31)32)19-17(7-11)35-9-13(23-19)3-1-2-4-14-10-36-18-8-12(22(29)30)6-16(26(33)34)20(18)24-14/h5-8,13-14,23-24H,3-4,9-10H2,(H,27,28)(H,29,30)
InChIKeyUUONLXTXWLEIJU-UHFFFAOYSA-N
MW498.40 g/mol
LogP2.73
Rot. Bonds6

About 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid

3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (PubChem CID 175360707) has the molecular formula C22H18N4O10 and a molecular weight of 498.40 g/mol. Its IUPAC name is 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
PubChem CID175360707
Molecular FormulaC22H18N4O10
Molecular Weight498.40 g/mol
Exact Mass498.10
IUPAC Name3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
SMILESO=C(O)c1cc2c(c([N+](=O)[O-])c1)NC(CC#CCC1COc3cc(C(=O)O)cc([N+](=O)[O-])c3N1)CO2
InChIInChI=1S/C22H18N4O10/c27-21(28)11-5-15(25(31)32)19-17(7-11)35-9-13(23-19)3-1-2-4-14-10-36-18-8-12(22(29)30)6-16(26(33)34)20(18)24-14/h5-8,13-14,23-24H,3-4,9-10H2,(H,27,28)(H,29,30)
InChIKeyUUONLXTXWLEIJU-UHFFFAOYSA-N
XLogP2.73
TPSA203.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid (CID 175360707) is 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is O=C(O)c1cc2c(c([N+](=O)[O-])c1)NC(CC#CCC1COc3cc(C(=O)O)cc([N+](=O)[O-])c3N1)CO2.
What is the InChIKey of 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is UUONLXTXWLEIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O10/c27-21(28)11-5-15(25(31)32)19-17(7-11)35-9-13(23-19)3-1-2-4-14-10-36-18-8-12(22(29)30)6-16(26(33)34)20(18)24-14/h5-8,13-14,23-24H,3-4,9-10H2,(H,27,28)(H,29,30).
What are the key properties of 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid?
3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 498.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-carboxy-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)but-2-ynyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 175360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).