N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide

C18H18N4O3 — CID 3100283

IUPACN'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide
SMILESCC1(C)Cc2ccccc2C(NNC(=O)c2ccccc2[N+](=O)[O-])=N1
InChIInChI=1S/C18H18N4O3/c1-18(2)11-12-7-3-4-8-13(12)16(19-18)20-21-17(23)14-9-5-6-10-15(14)22(24)25/h3-10H,11H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyCKNNLOZTXPTTFX-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.61
Rot. Bonds2

About N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide

N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide (PubChem CID 3100283) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide
PubChem CID3100283
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide
SMILESCC1(C)Cc2ccccc2C(NNC(=O)c2ccccc2[N+](=O)[O-])=N1
InChIInChI=1S/C18H18N4O3/c1-18(2)11-12-7-3-4-8-13(12)16(19-18)20-21-17(23)14-9-5-6-10-15(14)22(24)25/h3-10H,11H2,1-2H3,(H,19,20)(H,21,23)
InChIKeyCKNNLOZTXPTTFX-UHFFFAOYSA-N
XLogP2.61
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

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methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
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[(2-nitrobenzoyl)amino]thiourea
CID 65216747
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
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N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
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N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874
N-(3-chloro-2-pyridinyl)-2-nitrobenzamide
CID 113347276
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-nitrobenzamide
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2-nitro-N-pyridin-4-ylbenzamide
CID 766646

Frequently Asked Questions

What is the IUPAC name of N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide?
The IUPAC name of N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide (CID 3100283) is N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide.
What is the SMILES notation for N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide?
The canonical SMILES for N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide is CC1(C)Cc2ccccc2C(NNC(=O)c2ccccc2[N+](=O)[O-])=N1.
What is the InChIKey of N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide?
The InChIKey is CKNNLOZTXPTTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2)11-12-7-3-4-8-13(12)16(19-18)20-21-17(23)14-9-5-6-10-15(14)22(24)25/h3-10H,11H2,1-2H3,(H,19,20)(H,21,23).
What are the key properties of N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide?
N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide has a molecular weight of 338.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-nitrobenzohydrazide is sourced from PubChem (CID 3100283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).