6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one

C11H13N3O5 — CID 43479255

IUPAC6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCCCO)cc2N1
InChIInChI=1S/C11H13N3O5/c15-3-1-2-12-7-4-8-10(5-9(7)14(17)18)19-6-11(16)13-8/h4-5,12,15H,1-3,6H2,(H,13,16)
InChIKeyWZZRMUDCPGDQMV-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.72
Rot. Bonds5

About 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one

6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 43479255) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID43479255
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCCCO)cc2N1
InChIInChI=1S/C11H13N3O5/c15-3-1-2-12-7-4-8-10(5-9(7)14(17)18)19-6-11(16)13-8/h4-5,12,15H,1-3,6H2,(H,13,16)
InChIKeyWZZRMUDCPGDQMV-UHFFFAOYSA-N
XLogP0.72
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.72
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(3-hydroxypropylamino)-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

6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
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
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
7-amino-6-(5-hydroxypentylamino)-4H-1,4-benzoxazin-3-one
CID 107316519
6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 106186170

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one (CID 43479255) is 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])c(NCCCO)cc2N1.
What is the InChIKey of 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is WZZRMUDCPGDQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c15-3-1-2-12-7-4-8-10(5-9(7)14(17)18)19-6-11(16)13-8/h4-5,12,15H,1-3,6H2,(H,13,16).
What are the key properties of 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one?
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 267.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).