N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide

C16H14IN3O5 — CID 4042622

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(I)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14IN3O5/c1-24-14-7-11(13(20(22)23)8-15(14)25-2)9-18-19-16(21)10-4-3-5-12(17)6-10/h3-9H,1-2H3,(H,19,21)
InChIKeyLQSALOIEHGZLAN-UHFFFAOYSA-N
MW455.21 g/mol
LogP2.98
Rot. Bonds6

About N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide

N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide (PubChem CID 4042622) has the molecular formula C16H14IN3O5 and a molecular weight of 455.21 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide
PubChem CID4042622
Molecular FormulaC16H14IN3O5
Molecular Weight455.21 g/mol
Exact Mass455.00
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(I)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H14IN3O5/c1-24-14-7-11(13(20(22)23)8-15(14)25-2)9-18-19-16(21)10-4-3-5-12(17)6-10/h3-9H,1-2H3,(H,19,21)
InChIKeyLQSALOIEHGZLAN-UHFFFAOYSA-N
XLogP2.98
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3-iodo-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 41290513
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 1010029
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
3-iodo-4-methoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 6117441
3-acetamido-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6039924
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 126037543

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide (CID 4042622) is N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide is COc1cc(C=NNC(=O)c2cccc(I)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide?
The InChIKey is LQSALOIEHGZLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O5/c1-24-14-7-11(13(20(22)23)8-15(14)25-2)9-18-19-16(21)10-4-3-5-12(17)6-10/h3-9H,1-2H3,(H,19,21).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide?
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide has a molecular weight of 455.21 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-iodobenzamide is sourced from PubChem (CID 4042622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).