2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide

C18H12ClN3O3 — CID 5334573

IUPAC2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C/c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H12ClN3O3/c19-17-10-14(22(24)25)8-9-16(17)18(23)21-20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,21,23)/b20-11+
InChIKeyPEGNDUKKPUTKFA-RGVLZGJSSA-N
MW353.77 g/mol
LogP4.17
Rot. Bonds4

About 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide

2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide (PubChem CID 5334573) has the molecular formula C18H12ClN3O3 and a molecular weight of 353.77 g/mol. Its IUPAC name is 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
PubChem CID5334573
Molecular FormulaC18H12ClN3O3
Molecular Weight353.77 g/mol
Exact Mass353.06
IUPAC Name2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
SMILESO=C(N/N=C/c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H12ClN3O3/c19-17-10-14(22(24)25)8-9-16(17)18(23)21-20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,21,23)/b20-11+
InChIKeyPEGNDUKKPUTKFA-RGVLZGJSSA-N
XLogP4.17
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 54.17
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

N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
2,4-dichloro-N-(naphthalen-1-ylmethylideneamino)benzamide
CID 5070346
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 135830603
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
2-chloro-4-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 871807
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 3708913
2-chloro-N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-4-nitrobenzamide
CID 4585295
2,4-dichloro-N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]benzamide
CID 136750620
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide (CID 5334573) is 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide is O=C(N/N=C/c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide?
The InChIKey is PEGNDUKKPUTKFA-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H12ClN3O3/c19-17-10-14(22(24)25)8-9-16(17)18(23)21-20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-11H,(H,21,23)/b20-11+.
What are the key properties of 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide?
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide has a molecular weight of 353.77 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 5334573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).