N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

C21H15FN4O4 — CID 171135939

IUPACN-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESO=C(NN=Cc1ccc(F)cc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15FN4O4/c22-17-8-4-14(5-9-17)13-23-25-21(28)15-6-10-18(11-7-15)24-20(27)16-2-1-3-19(12-16)26(29)30/h1-13H,(H,24,27)(H,25,28)
InChIKeyTZWIOYHURWWOKU-UHFFFAOYSA-N
MW406.37 g/mol
LogP3.75
Rot. Bonds6

About N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide

N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (PubChem CID 171135939) has the molecular formula C21H15FN4O4 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
PubChem CID171135939
Molecular FormulaC21H15FN4O4
Molecular Weight406.37 g/mol
Exact Mass406.11
IUPAC NameN-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
SMILESO=C(NN=Cc1ccc(F)cc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H15FN4O4/c22-17-8-4-14(5-9-17)13-23-25-21(28)15-6-10-18(11-7-15)24-20(27)16-2-1-3-19(12-16)26(29)30/h1-13H,(H,24,27)(H,25,28)
InChIKeyTZWIOYHURWWOKU-UHFFFAOYSA-N
XLogP3.75
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
3-nitro-N-[4-[[(3,4,5-trimethoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135919
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 136712209
3-nitro-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5406628
N-(benzylideneamino)-4-[(4-fluorobenzoyl)amino]benzamide
CID 24789540
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5457889
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[4-[[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 135957410

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide (CID 171135939) is N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is O=C(NN=Cc1ccc(F)cc1)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
The InChIKey is TZWIOYHURWWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O4/c22-17-8-4-14(5-9-17)13-23-25-21(28)15-6-10-18(11-7-15)24-20(27)16-2-1-3-19(12-16)26(29)30/h1-13H,(H,24,27)(H,25,28).
What are the key properties of N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide?
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide has a molecular weight of 406.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 171135939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).