(3,4-dichlorophenyl)-(methylideneamino)carbamic acid

C8H6Cl2N2O2 — CID 172861068

IUPAC(3,4-dichlorophenyl)-(methylideneamino)carbamic acid
SMILESC=NN(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2N2O2/c1-11-12(8(13)14)5-2-3-6(9)7(10)4-5/h2-4H,1H2,(H,13,14)
InChIKeyZJAJXENAYKBLBX-UHFFFAOYSA-N
MW233.05 g/mol
LogP3.09
Rot. Bonds2

About (3,4-dichlorophenyl)-(methylideneamino)carbamic acid

(3,4-dichlorophenyl)-(methylideneamino)carbamic acid (PubChem CID 172861068) has the molecular formula C8H6Cl2N2O2 and a molecular weight of 233.05 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(methylideneamino)carbamic acid.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(methylideneamino)carbamic acid
PubChem CID172861068
Molecular FormulaC8H6Cl2N2O2
Molecular Weight233.05 g/mol
Exact Mass231.98
IUPAC Name(3,4-dichlorophenyl)-(methylideneamino)carbamic acid
SMILESC=NN(C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2N2O2/c1-11-12(8(13)14)5-2-3-6(9)7(10)4-5/h2-4H,1H2,(H,13,14)
InChIKeyZJAJXENAYKBLBX-UHFFFAOYSA-N
XLogP3.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-carbonochloridoyl-N-(3,4-dichlorophenyl)carbamoyl chloride
CID 21400337
1-benzyl-1-(3,4-dichlorophenyl)-3,3-dimethylurea
CID 53440487
N-(3,4-dichlorophenyl)-N-(dimethylcarbamoyl)benzamide
CID 18432
methyl N-amino-N-(3,4-dichlorophenyl)carbamate
CID 12789931
N-[(3,4-dichlorophenyl)-formylcarbamoyl]-N-methylformamide
CID 14796735
[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid
CID 69079000
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3,4-dichloro-N-methyl-N-phenylaniline
CID 73012191
N-(3,4-dichlorophenyl)-N-(2,2,2-trichloroethyl)carbamate
CID 57354545
N-(3,4-dichlorophenyl)-N-methylsulfonylpropanamide
CID 124927747
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
4-[aminocarbamothioyl-(methylideneamino)amino]benzoic acid
CID 89359439

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(methylideneamino)carbamic acid?
The IUPAC name of (3,4-dichlorophenyl)-(methylideneamino)carbamic acid (CID 172861068) is (3,4-dichlorophenyl)-(methylideneamino)carbamic acid.
What is the SMILES notation for (3,4-dichlorophenyl)-(methylideneamino)carbamic acid?
The canonical SMILES for (3,4-dichlorophenyl)-(methylideneamino)carbamic acid is C=NN(C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)-(methylideneamino)carbamic acid?
The InChIKey is ZJAJXENAYKBLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O2/c1-11-12(8(13)14)5-2-3-6(9)7(10)4-5/h2-4H,1H2,(H,13,14).
What are the key properties of (3,4-dichlorophenyl)-(methylideneamino)carbamic acid?
(3,4-dichlorophenyl)-(methylideneamino)carbamic acid has a molecular weight of 233.05 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(methylideneamino)carbamic acid is sourced from PubChem (CID 172861068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).