N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline

C12H10BrClN2O2S — CID 102837137

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
SMILESCc1sc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1Br
InChIInChI=1S/C12H10BrClN2O2S/c1-7-10(13)5-9(19-7)6-15-8-2-3-12(16(17)18)11(14)4-8/h2-5,15H,6H2,1H3
InChIKeySXJVAZZMVYPHCB-UHFFFAOYSA-N
MW361.65 g/mol
LogP4.99
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline (PubChem CID 102837137) has the molecular formula C12H10BrClN2O2S and a molecular weight of 361.65 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
PubChem CID102837137
Molecular FormulaC12H10BrClN2O2S
Molecular Weight361.65 g/mol
Exact Mass359.93
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
SMILESCc1sc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1Br
InChIInChI=1S/C12H10BrClN2O2S/c1-7-10(13)5-9(19-7)6-15-8-2-3-12(16(17)18)11(14)4-8/h2-5,15H,6H2,1H3
InChIKeySXJVAZZMVYPHCB-UHFFFAOYSA-N
XLogP4.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 54.99
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-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
CID 82888790
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 102831451
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 102833199
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline (CID 102837137) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline is Cc1sc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
The InChIKey is SXJVAZZMVYPHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2S/c1-7-10(13)5-9(19-7)6-15-8-2-3-12(16(17)18)11(14)4-8/h2-5,15H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline has a molecular weight of 361.65 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline is sourced from PubChem (CID 102837137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).