N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline

C16H22N4O2 — CID 118668773

IUPACN,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline
SMILESC=C1C[C@@H](C)C(c2ccc(N(CC)CC)c([N+](=O)[O-])c2)=NN1
InChIInChI=1S/C16H22N4O2/c1-5-19(6-2)14-8-7-13(10-15(14)20(21)22)16-11(3)9-12(4)17-18-16/h7-8,10-11,17H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyMTHXTNRQDSMQEU-LLVKDONJSA-N
MW302.38 g/mol
LogP3.29
Rot. Bonds5

About N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline

N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline (PubChem CID 118668773) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline
PubChem CID118668773
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline
SMILESC=C1C[C@@H](C)C(c2ccc(N(CC)CC)c([N+](=O)[O-])c2)=NN1
InChIInChI=1S/C16H22N4O2/c1-5-19(6-2)14-8-7-13(10-15(14)20(21)22)16-11(3)9-12(4)17-18-16/h7-8,10-11,17H,4-6,9H2,1-3H3/t11-/m1/s1
InChIKeyMTHXTNRQDSMQEU-LLVKDONJSA-N
XLogP3.29
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466
methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]propyl]carbamimidothioate;hydroiodide
CID 173392394
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 143806195
N,N-dimethyl-4-(4-methylidene-3H-phthalazin-1-yl)-2-nitroaniline
CID 59130255
2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine
CID 158336808
4-[2-fluoro-4-(4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenyl]morpholine
CID 118668772
3-[4-[4-[4-(aminomethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459507
N-ethyl-4-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719675
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
(3aR,7aR)-2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98238195

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline?
The IUPAC name of N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline (CID 118668773) is N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline.
What is the SMILES notation for N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline?
The canonical SMILES for N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline is C=C1C[C@@H](C)C(c2ccc(N(CC)CC)c([N+](=O)[O-])c2)=NN1.
What is the InChIKey of N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline?
The InChIKey is MTHXTNRQDSMQEU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-5-19(6-2)14-8-7-13(10-15(14)20(21)22)16-11(3)9-12(4)17-18-16/h7-8,10-11,17H,4-6,9H2,1-3H3/t11-/m1/s1.
What are the key properties of N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline?
N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline has a molecular weight of 302.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4R)-4-methyl-6-methylidene-4,5-dihydro-1H-pyridazin-3-yl]-2-nitroaniline is sourced from PubChem (CID 118668773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).