1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea

C14H16N6O3 — CID 71931094

IUPAC1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea
SMILESCc1ccc(NCCNC(=O)Nc2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H16N6O3/c1-10-5-6-13(19-18-10)15-7-8-16-14(21)17-11-3-2-4-12(9-11)20(22)23/h2-6,9H,7-8H2,1H3,(H,15,19)(H2,16,17,21)
InChIKeySTDAKJQXZOKSSO-UHFFFAOYSA-N
MW316.32 g/mol
LogP1.93
Rot. Bonds6

About 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea

1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea (PubChem CID 71931094) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea
PubChem CID71931094
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea
SMILESCc1ccc(NCCNC(=O)Nc2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H16N6O3/c1-10-5-6-13(19-18-10)15-7-8-16-14(21)17-11-3-2-4-12(9-11)20(22)23/h2-6,9H,7-8H2,1H3,(H,15,19)(H2,16,17,21)
InChIKeySTDAKJQXZOKSSO-UHFFFAOYSA-N
XLogP1.93
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)urea
CID 971660
1-[3-(2-methoxyethoxy)propyl]-3-(3-nitrophenyl)urea
CID 24626919
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-[(3,4-dimethylphenoxy)methyl]-3-(3-nitrophenyl)urea
CID 108879061
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-nitrophenyl)urea
CID 27734408
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea (CID 71931094) is 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea is Cc1ccc(NCCNC(=O)Nc2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea?
The InChIKey is STDAKJQXZOKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-10-5-6-13(19-18-10)15-7-8-16-14(21)17-11-3-2-4-12(9-11)20(22)23/h2-6,9H,7-8H2,1H3,(H,15,19)(H2,16,17,21).
What are the key properties of 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea?
1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea has a molecular weight of 316.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-methylpyridazin-3-yl)amino]ethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 71931094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).