6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one

C17H16ClN3O5 — CID 133472921

IUPAC6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(O)(CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2)c1ccccc1Cl
InChIInChI=1S/C17H16ClN3O5/c1-17(23,10-4-2-3-5-11(10)18)9-19-12-6-13-15(7-14(12)21(24)25)26-8-16(22)20-13/h2-7,19,23H,8-9H2,1H3,(H,20,22)
InChIKeyAVSYUCNQTGEHIM-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.90
Rot. Bonds5

About 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 133472921) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID133472921
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC Name6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC(O)(CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2)c1ccccc1Cl
InChIInChI=1S/C17H16ClN3O5/c1-17(23,10-4-2-3-5-11(10)18)9-19-12-6-13-15(7-14(12)21(24)25)26-8-16(22)20-13/h2-7,19,23H,8-9H2,1H3,(H,20,22)
InChIKeyAVSYUCNQTGEHIM-UHFFFAOYSA-N
XLogP2.90
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133375266
4-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-3-nitrobenzonitrile
CID 133472159
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 133472921) is 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one is CC(O)(CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2)c1ccccc1Cl.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is AVSYUCNQTGEHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-17(23,10-4-2-3-5-11(10)18)9-19-12-6-13-15(7-14(12)21(24)25)26-8-16(22)20-13/h2-7,19,23H,8-9H2,1H3,(H,20,22).
What are the key properties of 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 377.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133472921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).