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

C26H23Cl2N5O6 — CID 157264408

IUPAC6-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)NC(=O)CO2.NCc1ccc2c(c1)NC(=O)CO2.O=C1COc2ccc(Cl)cc2N1
InChIInChI=1S/C9H10N2O2.C9H6N2O2.C8H6ClNO2.ClH/c2*10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;9-5-1-2-7-6(3-5)10-8(11)4-12-7;/h1-3H,4-5,10H2,(H,11,12);1-3H,5H2,(H,11,12);1-3H,4H2,(H,10,11);1H
InChIKeyKXDGGERITOCJAI-UHFFFAOYSA-N
MW572.41 g/mol
LogP3.46
Rot. Bonds1

About 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

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 (PubChem CID 157264408) has the molecular formula C26H23Cl2N5O6 and a molecular weight of 572.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
PubChem CID157264408
Molecular FormulaC26H23Cl2N5O6
Molecular Weight572.41 g/mol
Exact Mass571.10
IUPAC Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4H-1,4-benzoxazin-3-one;3-oxo-4H-1,4-benzoxazine-6-carbonitrile;hydrochloride
SMILESCl.N#Cc1ccc2c(c1)NC(=O)CO2.NCc1ccc2c(c1)NC(=O)CO2.O=C1COc2ccc(Cl)cc2N1
InChIInChI=1S/C9H10N2O2.C9H6N2O2.C8H6ClNO2.ClH/c2*10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;9-5-1-2-7-6(3-5)10-8(11)4-12-7;/h1-3H,4-5,10H2,(H,11,12);1-3H,5H2,(H,11,12);1-3H,4H2,(H,10,11);1H
InChIKeyKXDGGERITOCJAI-UHFFFAOYSA-N
XLogP3.46
TPSA164.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.41
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
2-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851152
6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
CID 159725351
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075331
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
6-(3-amino-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 116924741
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.N#Cc1ccc2c(c1)NC(=O)CO2.NCc1ccc2c(c1)NC(=O)CO2.O=C1COc2ccc(Cl)cc2N1.
What is the InChIKey of 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?
The InChIKey is KXDGGERITOCJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2.C9H6N2O2.C8H6ClNO2.ClH/c2*10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;9-5-1-2-7-6(3-5)10-8(11)4-12-7;/h1-3H,4-5,10H2,(H,11,12);1-3H,5H2,(H,11,12);1-3H,4H2,(H,10,11);1H.
What are the key properties of 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?
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 has a molecular weight of 572.41 g/mol, XLogP of 3.46, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).