4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride

C14H10ClN3O4 — CID 14472344

IUPAC4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride
SMILESO=[N+]([O-])c1ccc(C/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10ClN3O4/c15-14(11-3-7-13(8-4-11)18(21)22)16-9-10-1-5-12(6-2-10)17(19)20/h1-8H,9H2/b16-14-
InChIKeyCMFBUKZGMDZUOE-PEZBUJJGSA-N
MW319.70 g/mol
LogP3.69
Rot. Bonds5

About 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride

4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride (PubChem CID 14472344) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride.

Molecular Properties

Compound Name4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride
PubChem CID14472344
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride
SMILESO=[N+]([O-])c1ccc(C/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H10ClN3O4/c15-14(11-3-7-13(8-4-11)18(21)22)16-9-10-1-5-12(6-2-10)17(19)20/h1-8H,9H2/b16-14-
InChIKeyCMFBUKZGMDZUOE-PEZBUJJGSA-N
XLogP3.69
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-(methanesulfonamido)phenyl]methyl]-4-nitrobenzenecarboximidoyl chloride
CID 139643780
1,1,3,3-tetramethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111064851
3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile
CID 7596206
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
N'-[(4-nitrophenyl)methyl]pyridine-3-carboximidamide
CID 19734501
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
dideuterio-(4-nitrophenyl)methanol
CID 10241023
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride?
The IUPAC name of 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride (CID 14472344) is 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride.
What is the SMILES notation for 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride?
The canonical SMILES for 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride is O=[N+]([O-])c1ccc(C/N=C(\Cl)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride?
The InChIKey is CMFBUKZGMDZUOE-PEZBUJJGSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c15-14(11-3-7-13(8-4-11)18(21)22)16-9-10-1-5-12(6-2-10)17(19)20/h1-8H,9H2/b16-14-.
What are the key properties of 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride?
4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride has a molecular weight of 319.70 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride is sourced from PubChem (CID 14472344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).