ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole

C22H23N3O2 — CID 142958172

IUPACethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole
SMILESC=C/C=C\C=C(/C)c1cccc(-c2n[nH]c3ccc([N+](=O)[O-])cc23)c1.CC
InChIInChI=1S/C20H17N3O2.C2H6/c1-3-4-5-7-14(2)15-8-6-9-16(12-15)20-18-13-17(23(24)25)10-11-19(18)21-22-20;1-2/h3-13H,1H2,2H3,(H,21,22);1-2H3/b5-4-,14-7+;
InChIKeyVKDBNYRGVZFHFX-QFFZGADHSA-N
MW361.45 g/mol
LogP6.31
Rot. Bonds5

About ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole

ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole (PubChem CID 142958172) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole.

Molecular Properties

Compound Nameethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole
PubChem CID142958172
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Nameethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole
SMILESC=C/C=C\C=C(/C)c1cccc(-c2n[nH]c3ccc([N+](=O)[O-])cc23)c1.CC
InChIInChI=1S/C20H17N3O2.C2H6/c1-3-4-5-7-14(2)15-8-6-9-16(12-15)20-18-13-17(23(24)25)10-11-19(18)21-22-20;1-2/h3-13H,1H2,2H3,(H,21,22);1-2H3/b5-4-,14-7+;
InChIKeyVKDBNYRGVZFHFX-QFFZGADHSA-N
XLogP6.31
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylphenyl)-5-nitro-1H-indazole
CID 71303796
2-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyridine
CID 88984684
4-N-[3-(3-nitrophenyl)-1H-indazol-5-yl]benzene-1,4-dicarboxamide
CID 170562674
3-(furan-2-yl)-5-nitro-1H-indazole
CID 76847948
5-nitro-3-[5-(trifluoromethyl)-3-pyridinyl]-1H-indazole
CID 71607351
7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
CID 22079268
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
3-bromo-6-nitro-1H-cinnolin-4-one
CID 20505029
N-(5-nitro-1H-indazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 75392689
4-benzoyl-N-(5-nitro-1H-indazol-3-yl)benzamide
CID 71907763
4-[5-methyl-3-(3-nitrophenyl)-1H-pyrazol-4-yl]pyridine
CID 22037254
bis[2-(3-nitrophenyl)-4-pyridinyl]methanone
CID 141011336

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole?
The IUPAC name of ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole (CID 142958172) is ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole.
What is the SMILES notation for ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole?
The canonical SMILES for ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole is C=C/C=C\C=C(/C)c1cccc(-c2n[nH]c3ccc([N+](=O)[O-])cc23)c1.CC.
What is the InChIKey of ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole?
The InChIKey is VKDBNYRGVZFHFX-QFFZGADHSA-N. The full InChI is InChI=1S/C20H17N3O2.C2H6/c1-3-4-5-7-14(2)15-8-6-9-16(12-15)20-18-13-17(23(24)25)10-11-19(18)21-22-20;1-2/h3-13H,1H2,2H3,(H,21,22);1-2H3/b5-4-,14-7+;.
What are the key properties of ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole?
ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole has a molecular weight of 361.45 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]-5-nitro-1H-indazole is sourced from PubChem (CID 142958172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).