carbonic acid;N,N,2-trichloroaniline

C7H6Cl3NO3 — CID 175495912

IUPACcarbonic acid;N,N,2-trichloroaniline
SMILESClc1ccccc1N(Cl)Cl.O=C(O)O
InChIInChI=1S/C6H4Cl3N.CH2O3/c7-5-3-1-2-4-6(5)10(8)9;2-1(3)4/h1-4H;(H2,2,3,4)
InChIKeyJRZWIBDILGSVAX-UHFFFAOYSA-N
MW258.49 g/mol
LogP3.68
Rot. Bonds1

About carbonic acid;N,N,2-trichloroaniline

carbonic acid;N,N,2-trichloroaniline (PubChem CID 175495912) has the molecular formula C7H6Cl3NO3 and a molecular weight of 258.49 g/mol. Its IUPAC name is carbonic acid;N,N,2-trichloroaniline.

Molecular Properties

Compound Namecarbonic acid;N,N,2-trichloroaniline
PubChem CID175495912
Molecular FormulaC7H6Cl3NO3
Molecular Weight258.49 g/mol
Exact Mass256.94
IUPAC Namecarbonic acid;N,N,2-trichloroaniline
SMILESClc1ccccc1N(Cl)Cl.O=C(O)O
InChIInChI=1S/C6H4Cl3N.CH2O3/c7-5-3-1-2-4-6(5)10(8)9;2-1(3)4/h1-4H;(H2,2,3,4)
InChIKeyJRZWIBDILGSVAX-UHFFFAOYSA-N
XLogP3.68
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N,N,2-trichloroaniline;hydrochloride
CID 88693018
ethane;N,N,2-trichloroaniline
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2-[2-(dichloroamino)phenyl]acetic acid
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S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate
CID 12957837
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CID 88614425
N-(2-chlorophenyl)-N-methylhydroxylamine
CID 87898260
N,2-dichloro-N-phenoxyaniline
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1-(2-chlorophenyl)-3-methyl-1-sulfanylurea
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(2-chloro-N-methylanilino) hydrogen sulfite
CID 174954708

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N,N,2-trichloroaniline?
The IUPAC name of carbonic acid;N,N,2-trichloroaniline (CID 175495912) is carbonic acid;N,N,2-trichloroaniline.
What is the SMILES notation for carbonic acid;N,N,2-trichloroaniline?
The canonical SMILES for carbonic acid;N,N,2-trichloroaniline is Clc1ccccc1N(Cl)Cl.O=C(O)O.
What is the InChIKey of carbonic acid;N,N,2-trichloroaniline?
The InChIKey is JRZWIBDILGSVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl3N.CH2O3/c7-5-3-1-2-4-6(5)10(8)9;2-1(3)4/h1-4H;(H2,2,3,4).
What are the key properties of carbonic acid;N,N,2-trichloroaniline?
carbonic acid;N,N,2-trichloroaniline has a molecular weight of 258.49 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N,N,2-trichloroaniline is sourced from PubChem (CID 175495912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).