N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline

C17H17N3O3 — CID 9059234

IUPACN-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
SMILESCOc1ccc2c(c1)CCCC2=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-23-13-9-10-14-12(11-13)5-4-7-15(14)18-19-16-6-2-3-8-17(16)20(21)22/h2-3,6,8-11,19H,4-5,7H2,1H3
InChIKeyAQDFGVHPERAOPW-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.76
Rot. Bonds4

About N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline

N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline (PubChem CID 9059234) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
PubChem CID9059234
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC NameN-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline
SMILESCOc1ccc2c(c1)CCCC2=NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-23-13-9-10-14-12(11-13)5-4-7-15(14)18-19-16-6-2-3-8-17(16)20(21)22/h2-3,6,8-11,19H,4-5,7H2,1H3
InChIKeyAQDFGVHPERAOPW-UHFFFAOYSA-N
XLogP3.76
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3885583
N-[(E)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-methylaniline
CID 6076381
4-[(2Z)-2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 6301213
3-[(4-methoxy-2-nitrophenyl)hydrazinylidene]piperidin-2-one
CID 3799264
[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]urea
CID 2807504
N-[(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)amino]-2,4-dinitroaniline
CID 2752978
4-bromo-N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]benzenesulfonamide
CID 9121006
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
2-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-N-(2-phenylphenyl)acetamide
CID 21136955
1-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-propan-2-ylthiourea
CID 8978994
4-[2-(2,3-dihydroinden-1-ylidene)hydrazinyl]-3-nitrobenzenesulfonamide
CID 3561727
N-[(Z)-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883708

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline?
The IUPAC name of N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline (CID 9059234) is N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline.
What is the SMILES notation for N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline?
The canonical SMILES for N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline is COc1ccc2c(c1)CCCC2=NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline?
The InChIKey is AQDFGVHPERAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-13-9-10-14-12(11-13)5-4-7-15(14)18-19-16-6-2-3-8-17(16)20(21)22/h2-3,6,8-11,19H,4-5,7H2,1H3.
What are the key properties of N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline?
N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline has a molecular weight of 311.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-nitroaniline is sourced from PubChem (CID 9059234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).