trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid

C18H20N4O4 — CID 108773676

IUPACtrans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1CNc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C18H20N4O4/c23-18(24)15-7-2-1-4-13(15)11-19-17-9-8-16(20-21-17)12-5-3-6-14(10-12)22(25)26/h3,5-6,8-10,13,15H,1-2,4,7,11H2,(H,19,21)(H,23,24)/t13-,15-/m0/s1
InChIKeyKFKBRQMFXACXOK-ZFWWWQNUSA-N
MW356.38 g/mol
LogP3.35
Rot. Bonds6

About trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108773676) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108773676
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nametrans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1CNc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C18H20N4O4/c23-18(24)15-7-2-1-4-13(15)11-19-17-9-8-16(20-21-17)12-5-3-6-14(10-12)22(25)26/h3,5-6,8-10,13,15H,1-2,4,7,11H2,(H,19,21)(H,23,24)/t13-,15-/m0/s1
InChIKeyKFKBRQMFXACXOK-ZFWWWQNUSA-N
XLogP3.35
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79827901
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
3-(3-nitrophenyl)-6-pyrrolidin-1-ylpyridazine
CID 52903888
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
[2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-phenylmethanone
CID 108771500
4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
CID 108776482
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7205900
3-(4-cyclopropylpiperazin-1-yl)-6-(3-nitrophenyl)pyridazine
CID 58006601
2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411640
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
CID 136699981
2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
CID 167784360

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108773676) is trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1CNc1ccc(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KFKBRQMFXACXOK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-18(24)15-7-2-1-4-13(15)11-19-17-9-8-16(20-21-17)12-5-3-6-14(10-12)22(25)26/h3,5-6,8-10,13,15H,1-2,4,7,11H2,(H,19,21)(H,23,24)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[6-(3-nitrophenyl)pyridazin-3-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108773676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).