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

C11H8BrClN2O2S — CID 82864893

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2sccc2Br)cc1Cl
InChIInChI=1S/C11H8BrClN2O2S/c12-8-3-4-18-11(8)6-14-7-1-2-10(15(16)17)9(13)5-7/h1-5,14H,6H2
InChIKeyUAVBXKLPLMZQAJ-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.68
Rot. Bonds4

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

N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline (PubChem CID 82864893) has the molecular formula C11H8BrClN2O2S and a molecular weight of 347.62 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
PubChem CID82864893
Molecular FormulaC11H8BrClN2O2S
Molecular Weight347.62 g/mol
Exact Mass345.92
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2sccc2Br)cc1Cl
InChIInChI=1S/C11H8BrClN2O2S/c12-8-3-4-18-11(8)6-14-7-1-2-10(15(16)17)9(13)5-7/h1-5,14H,6H2
InChIKeyUAVBXKLPLMZQAJ-UHFFFAOYSA-N
XLogP4.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.68
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

2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
CID 78992969
N-[2-[(3-bromo-4-nitroanilino)methyl]thiophen-3-yl]acetamide
CID 82863772
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline (CID 82864893) is N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2sccc2Br)cc1Cl.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
The InChIKey is UAVBXKLPLMZQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S/c12-8-3-4-18-11(8)6-14-7-1-2-10(15(16)17)9(13)5-7/h1-5,14H,6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline has a molecular weight of 347.62 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline is sourced from PubChem (CID 82864893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).