N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide

C8H6BrIN2O4 — CID 168651555

IUPACN-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
SMILESCOc1c(Br)cc(I)c(NC=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrIN2O4/c1-16-8-4(9)2-5(10)6(11-3-13)7(8)12(14)15/h2-3H,1H3,(H,11,13)
InChIKeyIXLNYIGTYPDYCK-UHFFFAOYSA-N
MW400.95 g/mol
LogP2.54
Rot. Bonds4

About N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide

N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide (PubChem CID 168651555) has the molecular formula C8H6BrIN2O4 and a molecular weight of 400.95 g/mol. Its IUPAC name is N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide.

Molecular Properties

Compound NameN-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
PubChem CID168651555
Molecular FormulaC8H6BrIN2O4
Molecular Weight400.95 g/mol
Exact Mass399.86
IUPAC NameN-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
SMILESCOc1c(Br)cc(I)c(NC=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrIN2O4/c1-16-8-4(9)2-5(10)6(11-3-13)7(8)12(14)15/h2-3H,1H3,(H,11,13)
InChIKeyIXLNYIGTYPDYCK-UHFFFAOYSA-N
XLogP2.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
CID 168515536
4-bromo-3-formamido-6-methyl-2-nitrobenzoic acid
CID 87396056
N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
CID 168653971
(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane
CID 59642134
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
3-bromo-4-formamido-5-nitrobenzamide
CID 168654272
N-(2,4-dibromo-3-fluoro-6-nitrophenyl)formamide
CID 168651769
N-(4-bromo-2-cyano-3-fluoro-6-iodophenyl)formamide
CID 168653635
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide?
The IUPAC name of N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide (CID 168651555) is N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide.
What is the SMILES notation for N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide?
The canonical SMILES for N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide is COc1c(Br)cc(I)c(NC=O)c1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide?
The InChIKey is IXLNYIGTYPDYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIN2O4/c1-16-8-4(9)2-5(10)6(11-3-13)7(8)12(14)15/h2-3H,1H3,(H,11,13).
What are the key properties of N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide?
N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide has a molecular weight of 400.95 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide is sourced from PubChem (CID 168651555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).