(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate

C18H17NO2 — CID 1482814

IUPAC(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate
SMILESCc1cccc(C(=O)ON=C2CCCc3ccccc32)c1
InChIInChI=1S/C18H17NO2/c1-13-6-4-9-15(12-13)18(20)21-19-17-11-5-8-14-7-2-3-10-16(14)17/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyBBZNBHCMNOAMGH-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.89
Rot. Bonds2

About (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate

(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate (PubChem CID 1482814) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate.

Molecular Properties

Compound Name(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate
PubChem CID1482814
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate
SMILESCc1cccc(C(=O)ON=C2CCCc3ccccc32)c1
InChIInChI=1S/C18H17NO2/c1-13-6-4-9-15(12-13)18(20)21-19-17-11-5-8-14-7-2-3-10-16(14)17/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyBBZNBHCMNOAMGH-UHFFFAOYSA-N
XLogP3.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate?
The IUPAC name of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate (CID 1482814) is (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate.
What is the SMILES notation for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate?
The canonical SMILES for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate is Cc1cccc(C(=O)ON=C2CCCc3ccccc32)c1.
What is the InChIKey of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate?
The InChIKey is BBZNBHCMNOAMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-6-4-9-15(12-13)18(20)21-19-17-11-5-8-14-7-2-3-10-16(14)17/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate?
(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate has a molecular weight of 279.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-methylbenzoate is sourced from PubChem (CID 1482814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).