N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide

C19H15BrN2O5 — CID 17335216

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15BrN2O5/c1-26-18-8-4-13(10-16(18)22(24)25)19(23)21-11-15-7-9-17(27-15)12-2-5-14(20)6-3-12/h2-10H,11H2,1H3,(H,21,23)
InChIKeyZBOVUXZKPJIKRW-UHFFFAOYSA-N
MW431.24 g/mol
LogP4.56
Rot. Bonds6

About N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide

N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide (PubChem CID 17335216) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
PubChem CID17335216
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15BrN2O5/c1-26-18-8-4-13(10-16(18)22(24)25)19(23)21-11-15-7-9-17(27-15)12-2-5-14(20)6-3-12/h2-10H,11H2,1H3,(H,21,23)
InChIKeyZBOVUXZKPJIKRW-UHFFFAOYSA-N
XLogP4.56
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17334255
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-3,4-dimethoxybenzamide
CID 24672781
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101
N-[2-[[5-(4-bromophenyl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24588464
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
4-ethoxy-N-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-3-nitrobenzamide
CID 28673736
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 54858282

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide (CID 17335216) is N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ZBOVUXZKPJIKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-26-18-8-4-13(10-16(18)22(24)25)19(23)21-11-15-7-9-17(27-15)12-2-5-14(20)6-3-12/h2-10H,11H2,1H3,(H,21,23).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide?
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 431.24 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 17335216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).