N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide

C17H15N3O3 — CID 5411815

IUPACN-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide
SMILESO=C(N/N=C1\CCCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c21-17(14-9-3-4-11-16(14)20(22)23)19-18-15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11H,5,7,10H2,(H,19,21)/b18-15+
InChIKeyUYGWRQQHUBTMOC-OBGWFSINSA-N
MW309.33 g/mol
LogP3.07
Rot. Bonds3

About N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide

N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide (PubChem CID 5411815) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide
PubChem CID5411815
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide
SMILESO=C(N/N=C1\CCCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c21-17(14-9-3-4-11-16(14)20(22)23)19-18-15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11H,5,7,10H2,(H,19,21)/b18-15+
InChIKeyUYGWRQQHUBTMOC-OBGWFSINSA-N
XLogP3.07
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

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CID 5332530
LASSBio-1524
CID 52915756
2-nitro-N'-(5-isopropenyl-2-methyl-2-cyclohexen-1-ylidene)benzohydrazide
CID 5936243
N'-(3,7-dimethyl-2,6-octadienylidene)-2-nitrobenzohydrazide
CID 6875560
4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
CID 66897267
2-Nitrobenzoic acid (5-indanylmethylene)hydrazide
CID 291926
CID 350423
CID 350423
N'-(3,4-dihydro-1(2H)-naphthalenylidene)-4-nitrobenzohydrazide
CID 5396807
N'-(3,4-dihydro-1(2H)-naphthalenylidene)-3-nitrobenzohydrazide
CID 5414502
N'-[(1E)-1-(4-Methyl-3-nitrophenyl)ethylidene]benzohydrazide
CID 9678897
4-[(2-nitrophenyl)methyl]-2H-phthalazin-1-one
CID 122191896
N'-(1-{3-nitrophenyl}ethylidene)-2-methylbenzohydrazide
CID 5394092

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide (CID 5411815) is N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide is O=C(N/N=C1\CCCc2ccccc21)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide?
The InChIKey is UYGWRQQHUBTMOC-OBGWFSINSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-17(14-9-3-4-11-16(14)20(22)23)19-18-15-10-5-7-12-6-1-2-8-13(12)15/h1-4,6,8-9,11H,5,7,10H2,(H,19,21)/b18-15+.
What are the key properties of N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide?
N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide has a molecular weight of 309.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 5411815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).