N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide

C15H13BrN2O4 — CID 168653971

IUPACN-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
SMILESCOc1ccc(Cc2cc(Br)c(NC=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13BrN2O4/c1-22-12-4-2-10(3-5-12)6-11-7-13(16)15(17-9-19)14(8-11)18(20)21/h2-5,7-9H,6H2,1H3,(H,17,19)
InChIKeyFXOUDESULFFBGM-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.53
Rot. Bonds6

About N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide

N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide (PubChem CID 168653971) has the molecular formula C15H13BrN2O4 and a molecular weight of 365.18 g/mol. Its IUPAC name is N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide.

Molecular Properties

Compound NameN-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
PubChem CID168653971
Molecular FormulaC15H13BrN2O4
Molecular Weight365.18 g/mol
Exact Mass364.01
IUPAC NameN-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide
SMILESCOc1ccc(Cc2cc(Br)c(NC=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13BrN2O4/c1-22-12-4-2-10(3-5-12)6-11-7-13(16)15(17-9-19)14(8-11)18(20)21/h2-5,7-9H,6H2,1H3,(H,17,19)
InChIKeyFXOUDESULFFBGM-UHFFFAOYSA-N
XLogP3.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]furan
CID 168525951
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 43222843
2-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]isoindole-1,3-dione
CID 168517320
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
dimethyl 1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]azepine-2,3-dicarboxylate
CID 168647674
4-[(4-methoxyphenyl)methyl]-2-nitro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486340
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
N-[2-(2,4-dinitrophenyl)sulfanyl-4-methoxy-6-nitrophenyl]formamide
CID 71403885
3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
CID 169110480
N-[(4-bromo-3-nitrophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113243488
N-(2,4-dibromo-3-fluoro-6-nitrophenyl)formamide
CID 168651769

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide?
The IUPAC name of N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide (CID 168653971) is N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide.
What is the SMILES notation for N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide?
The canonical SMILES for N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide is COc1ccc(Cc2cc(Br)c(NC=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide?
The InChIKey is FXOUDESULFFBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4/c1-22-12-4-2-10(3-5-12)6-11-7-13(16)15(17-9-19)14(8-11)18(20)21/h2-5,7-9H,6H2,1H3,(H,17,19).
What are the key properties of N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide?
N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide has a molecular weight of 365.18 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitrophenyl]formamide is sourced from PubChem (CID 168653971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).