2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid

C11H9ClN4O4 — CID 107461700

IUPAC2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2c(Cl)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H9ClN4O4/c12-9-2-1-3-10(16(19)20)8(9)6-15-5-7(13-14-15)4-11(17)18/h1-3,5H,4,6H2,(H,17,18)
InChIKeyYPLUUUGZAHRESQ-UHFFFAOYSA-N
MW296.67 g/mol
LogP1.52
Rot. Bonds5

About 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid

2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461700) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
PubChem CID107461700
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2c(Cl)cccc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H9ClN4O4/c12-9-2-1-3-10(16(19)20)8(9)6-15-5-7(13-14-15)4-11(17)18/h1-3,5H,4,6H2,(H,17,18)
InChIKeyYPLUUUGZAHRESQ-UHFFFAOYSA-N
XLogP1.52
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194525
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104409
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
CID 114048925
1-[(2,6-dichlorophenyl)methyl]triazole-4-carboxamide
CID 21282594
1-[(2-chloro-6-nitrophenyl)methyl]pyrazole-4-sulfonyl chloride
CID 63746853
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]acetic acid
CID 107461349
2-[1-[(2-chloro-6-nitrophenyl)methyl]piperidin-2-yl]acetic acid
CID 63747020
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63745665
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid (CID 107461700) is 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2c(Cl)cccc2[N+](=O)[O-])nn1.
What is the InChIKey of 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid?
The InChIKey is YPLUUUGZAHRESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c12-9-2-1-3-10(16(19)20)8(9)6-15-5-7(13-14-15)4-11(17)18/h1-3,5H,4,6H2,(H,17,18).
What are the key properties of 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid?
2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid has a molecular weight of 296.67 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).