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

C15H17N5O3 — CID 6410486

IUPACN,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine
SMILESCN(C)CCCN1c2ccc([N+](=O)[O-])cc2Oc2nnccc21
InChIInChI=1S/C15H17N5O3/c1-18(2)8-3-9-19-12-5-4-11(20(21)22)10-14(12)23-15-13(19)6-7-16-17-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyJWJLTVQQUJAQCB-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.58
Rot. Bonds5

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

N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine (PubChem CID 6410486) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine
PubChem CID6410486
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC NameN,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine
SMILESCN(C)CCCN1c2ccc([N+](=O)[O-])cc2Oc2nnccc21
InChIInChI=1S/C15H17N5O3/c1-18(2)8-3-9-19-12-5-4-11(20(21)22)10-14(12)23-15-13(19)6-7-16-17-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyJWJLTVQQUJAQCB-UHFFFAOYSA-N
XLogP2.58
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.58
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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Related Compounds

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5-(4-aminobutyl)-2-nitrobenzo[b][1,4]benzoxazepin-6-one;hydrochloride
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3-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylpropan-1-amine
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3-[9-[3-(dimethylamino)propyl]-5-nitro-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-2-yl]-N,N-dimethylpropan-1-amine
CID 11761176
methyl-[2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]carbamic acid
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CID 39069382
1-[3-(dimethylamino)propyl]-6-nitro-3-[3-(4-phenylpiperazin-1-yl)propyl]quinoline-2,4-dione;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine (CID 6410486) is N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine is CN(C)CCCN1c2ccc([N+](=O)[O-])cc2Oc2nnccc21.
What is the InChIKey of N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine?
The InChIKey is JWJLTVQQUJAQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-18(2)8-3-9-19-12-5-4-11(20(21)22)10-14(12)23-15-13(19)6-7-16-17-15/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine?
N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine has a molecular weight of 315.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(8-nitropyridazino[3,4-b][1,4]benzoxazin-5-yl)propan-1-amine is sourced from PubChem (CID 6410486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).