N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline

C12H11BrN2O3S — CID 43717768

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O3S/c1-18-11-4-2-8(15(16)17)6-10(11)14-7-9-3-5-12(13)19-9/h2-6,14H,7H2,1H3
InChIKeyKGMUUSUWHRKCPO-UHFFFAOYSA-N
MW343.20 g/mol
LogP4.04
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline

N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 43717768) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
PubChem CID43717768
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCc1ccc(Br)s1
InChIInChI=1S/C12H11BrN2O3S/c1-18-11-4-2-8(15(16)17)6-10(11)14-7-9-3-5-12(13)19-9/h2-6,14H,7H2,1H3
InChIKeyKGMUUSUWHRKCPO-UHFFFAOYSA-N
XLogP4.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 54.04
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

2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-5-nitroaniline
CID 60983021
N-[3-[(5-bromothiophen-2-yl)methylamino]-4-methoxyphenyl]acetamide
CID 43715753
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-methoxy-5-nitro-N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 831553
N-[(2-ethylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 62391579
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 791677
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668
2-methoxy-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 775330
7-bromo-4-[(2-methoxy-5-nitroanilino)methyl]chromen-2-one
CID 78795243

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline (CID 43717768) is N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is KGMUUSUWHRKCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-18-11-4-2-8(15(16)17)6-10(11)14-7-9-3-5-12(13)19-9/h2-6,14H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline?
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline has a molecular weight of 343.20 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 43717768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).