N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide

C22H14ClN3O3 — CID 3406553

IUPACN-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN3O3/c23-20-10-9-16(12-21(20)26(28)29)22(27)25-24-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13H,(H,25,27)
InChIKeyPTZAQXBQFWMBGN-UHFFFAOYSA-N
MW403.83 g/mol
LogP5.32
Rot. Bonds4

About N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide

N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide (PubChem CID 3406553) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide
PubChem CID3406553
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC NameN-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN3O3/c23-20-10-9-16(12-21(20)26(28)29)22(27)25-24-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13H,(H,25,27)
InChIKeyPTZAQXBQFWMBGN-UHFFFAOYSA-N
XLogP5.32
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 55.32
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-3,4-dichlorobenzamide
CID 6139999
N-(anthracen-9-ylmethylideneamino)-3,4-dichlorobenzamide
CID 4524228
4-chloro-N-[(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3405547
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 135716656
4-chloro-3-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]benzamide
CID 5416771
4-chloro-3-nitro-N-(1H-pyrrol-2-ylmethylideneamino)benzamide
CID 3407226
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
4-chloro-3-nitro-N-[(Z)-pyridin-3-ylmethylideneamino]benzamide
CID 5416780
N-[(Z)-anthracen-9-ylmethylideneamino]-3-hydroxybenzamide
CID 6016653
N-(anthracen-9-ylmethylideneamino)-2-(2-nitrophenyl)acetamide
CID 3262459
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]benzamide
CID 693438
N-[(Z)-anthracen-9-ylmethylideneamino]-2-[(4-nitrobenzoyl)amino]benzamide
CID 126005035

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide (CID 3406553) is N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide is O=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide?
The InChIKey is PTZAQXBQFWMBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c23-20-10-9-16(12-21(20)26(28)29)22(27)25-24-13-19-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)19/h1-13H,(H,25,27).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide?
N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide has a molecular weight of 403.83 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 3406553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).