6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride

C20H20ClN5O7 — CID 158262631

IUPAC6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc2cc([N+](=O)[O-])ccc2c(=O)[nH]1.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H9N3O5.C9H10N2O2.ClH/c1-2-19-11(16)9-12-8-5-6(14(17)18)3-4-7(8)10(15)13-9;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h3-5H,2H2,1H3,(H,12,13,15);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyHKCRWULTIIFPJA-UHFFFAOYSA-N
MW477.86 g/mol
LogP1.91
Rot. Bonds4

About 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride (PubChem CID 158262631) has the molecular formula C20H20ClN5O7 and a molecular weight of 477.86 g/mol. Its IUPAC name is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
PubChem CID158262631
Molecular FormulaC20H20ClN5O7
Molecular Weight477.86 g/mol
Exact Mass477.11
IUPAC Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1nc2cc([N+](=O)[O-])ccc2c(=O)[nH]1.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H9N3O5.C9H10N2O2.ClH/c1-2-19-11(16)9-12-8-5-6(14(17)18)3-4-7(8)10(15)13-9;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h3-5H,2H2,1H3,(H,12,13,15);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyHKCRWULTIIFPJA-UHFFFAOYSA-N
XLogP1.91
TPSA179.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
CID 161203534
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 159552735
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;3-ethoxycarbonyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158153189
7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
CID 159725351
ethane;6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide
CID 143679618
6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2396640
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
CID 157264408
6-cyano-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2-carboxamide;4-oxo-2-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-quinazoline-2,6-dicarboxamide
CID 159841904
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
ethyl 4-(3-ethoxy-3-oxopropyl)-2-methyl-7-nitroquinoline-3-carboxylate
CID 167448709
ethyl 2,4-dimethyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 30263165

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride?
The IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride (CID 158262631) is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride is CCOC(=O)c1nc2cc([N+](=O)[O-])ccc2c(=O)[nH]1.Cl.NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride?
The InChIKey is HKCRWULTIIFPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5.C9H10N2O2.ClH/c1-2-19-11(16)9-12-8-5-6(14(17)18)3-4-7(8)10(15)13-9;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h3-5H,2H2,1H3,(H,12,13,15);1-3H,4-5,10H2,(H,11,12);1H.
What are the key properties of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride?
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride has a molecular weight of 477.86 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride is sourced from PubChem (CID 158262631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).