3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine

C15H16ClN5O3 — CID 6410485

IUPAC3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccc([N+](=O)[O-])cc2Oc2nnc(Cl)cc21
InChIInChI=1S/C15H16ClN5O3/c1-19(2)6-3-7-20-11-5-4-10(21(22)23)8-13(11)24-15-12(20)9-14(16)17-18-15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyAUUZCZIGYDUUQA-UHFFFAOYSA-N
MW349.78 g/mol
LogP3.23
Rot. Bonds5

About 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine

3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine (PubChem CID 6410485) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine
PubChem CID6410485
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccc([N+](=O)[O-])cc2Oc2nnc(Cl)cc21
InChIInChI=1S/C15H16ClN5O3/c1-19(2)6-3-7-20-11-5-4-10(21(22)23)8-13(11)24-15-12(20)9-14(16)17-18-15/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyAUUZCZIGYDUUQA-UHFFFAOYSA-N
XLogP3.23
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine (CID 6410485) is 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCN1c2ccc([N+](=O)[O-])cc2Oc2nnc(Cl)cc21.
What is the InChIKey of 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is AUUZCZIGYDUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-19(2)6-3-7-20-11-5-4-10(21(22)23)8-13(11)24-15-12(20)9-14(16)17-18-15/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine?
3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 349.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6410485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).