[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate

C18H16N2O5 — CID 689993

IUPAC[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate
SMILESCOc1ccc2c(c1[N+](=O)[O-])CCCC2=NOC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O5/c1-24-16-11-10-13-14(17(16)20(22)23)8-5-9-15(13)19-25-18(21)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyYNKZOFXBOFGRBG-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.50
Rot. Bonds4

About [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate

[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate (PubChem CID 689993) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate
PubChem CID689993
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate
SMILESCOc1ccc2c(c1[N+](=O)[O-])CCCC2=NOC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O5/c1-24-16-11-10-13-14(17(16)20(22)23)8-5-9-15(13)19-25-18(21)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyYNKZOFXBOFGRBG-UHFFFAOYSA-N
XLogP3.50
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-methoxybenzoate
CID 1366716
2-methoxy-1-nitro-9H-fluorene
CID 159208657
[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate
CID 4536480
[(E)-2,3-dihydrothiochromen-4-ylideneamino] 3,4,5-trimethoxybenzoate
CID 6017615
[(4-benzoyloxyiminocyclohexa-2,5-dien-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5120394
(2-methoxyphenyl) 3-methyl-2-nitrobenzoate
CID 8778392
(NZ)-N-(6-methoxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 21234019
[(E)-[(2Z)-2-benzylidenecyclopentylidene]amino] 4-methylbenzoate
CID 20843761
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
CID 174479588
[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
CID 135016438

Frequently Asked Questions

What is the IUPAC name of [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate?
The IUPAC name of [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate (CID 689993) is [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate.
What is the SMILES notation for [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate?
The canonical SMILES for [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate is COc1ccc2c(c1[N+](=O)[O-])CCCC2=NOC(=O)c1ccccc1.
What is the InChIKey of [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate?
The InChIKey is YNKZOFXBOFGRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-16-11-10-13-14(17(16)20(22)23)8-5-9-15(13)19-25-18(21)12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate?
[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate has a molecular weight of 340.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] benzoate is sourced from PubChem (CID 689993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).