2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid

C13H11ClN2O4S — CID 82888790

IUPAC2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)s1
InChIInChI=1S/C13H11ClN2O4S/c14-11-5-8(1-4-12(11)16(19)20)15-7-10-3-2-9(21-10)6-13(17)18/h1-5,15H,6-7H2,(H,17,18)
InChIKeyBIDHVRDPJYQJAL-UHFFFAOYSA-N
MW326.76 g/mol
LogP3.55
Rot. Bonds6

About 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82888790) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID82888790
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)s1
InChIInChI=1S/C13H11ClN2O4S/c14-11-5-8(1-4-12(11)16(19)20)15-7-10-3-2-9(21-10)6-13(17)18/h1-5,15H,6-7H2,(H,17,18)
InChIKeyBIDHVRDPJYQJAL-UHFFFAOYSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
methyl 2-[5-[(3,4-dichloroanilino)methyl]thiophen-2-yl]acetate
CID 82894984
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
2-[(3-chloro-4-nitrophenyl)sulfamoyl]acetic acid
CID 82861521
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
3-chloro-4-fluoro-N-[(5-nitrothiophen-2-yl)methyl]aniline
CID 40515559
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid (CID 82888790) is 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)s1.
What is the InChIKey of 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is BIDHVRDPJYQJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-5-8(1-4-12(11)16(19)20)15-7-10-3-2-9(21-10)6-13(17)18/h1-5,15H,6-7H2,(H,17,18).
What are the key properties of 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 326.76 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-4-nitroanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82888790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).