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

C17H14ClN3O3 — CID 5446057

IUPAC2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H14ClN3O3/c18-15-10-12(21(23)24)8-9-14(15)17(22)20-19-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10H,3,5,7H2,(H,20,22)/b19-16+
InChIKeyMOBGYJCAIDFKSP-KNTRCKAVSA-N
MW343.77 g/mol
LogP3.72
Rot. Bonds3

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

2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide (PubChem CID 5446057) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide
PubChem CID5446057
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H14ClN3O3/c18-15-10-12(21(23)24)8-9-14(15)17(22)20-19-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10H,3,5,7H2,(H,20,22)/b19-16+
InChIKeyMOBGYJCAIDFKSP-KNTRCKAVSA-N
XLogP3.72
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide (CID 5446057) is 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide is O=C(N/N=C1\CCCc2ccccc21)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide?
The InChIKey is MOBGYJCAIDFKSP-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-15-10-12(21(23)24)8-9-14(15)17(22)20-19-16-7-3-5-11-4-1-2-6-13(11)16/h1-2,4,6,8-10H,3,5,7H2,(H,20,22)/b19-16+.
What are the key properties of 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide?
2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide has a molecular weight of 343.77 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 5446057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).