N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline

C11H8BrClN2O3 — CID 106885206

IUPACN-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2occc2Br)ccc1Cl
InChIInChI=1S/C11H8BrClN2O3/c12-8-3-4-18-11(8)6-14-7-1-2-9(13)10(5-7)15(16)17/h1-5,14H,6H2
InChIKeyLCUIDFIWSRMPLH-UHFFFAOYSA-N
MW331.55 g/mol
LogP4.22
Rot. Bonds4

About N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline

N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline (PubChem CID 106885206) has the molecular formula C11H8BrClN2O3 and a molecular weight of 331.55 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline
PubChem CID106885206
Molecular FormulaC11H8BrClN2O3
Molecular Weight331.55 g/mol
Exact Mass329.94
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2occc2Br)ccc1Cl
InChIInChI=1S/C11H8BrClN2O3/c12-8-3-4-18-11(8)6-14-7-1-2-9(13)10(5-7)15(16)17/h1-5,14H,6H2
InChIKeyLCUIDFIWSRMPLH-UHFFFAOYSA-N
XLogP4.22
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-bromofuran-2-yl)methyl]-4-chloro-3-fluoroaniline
CID 106885213
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline
CID 106885203
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]methanesulfonamide
CID 106885182
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
4-[(3-bromofuran-2-yl)methylamino]-2-methylphenol
CID 106885444

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline (CID 106885206) is N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline is O=[N+]([O-])c1cc(NCc2occc2Br)ccc1Cl.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline?
The InChIKey is LCUIDFIWSRMPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O3/c12-8-3-4-18-11(8)6-14-7-1-2-9(13)10(5-7)15(16)17/h1-5,14H,6H2.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline?
N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline has a molecular weight of 331.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline is sourced from PubChem (CID 106885206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).