2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine

C17H13Cl2N3OS — CID 91231301

IUPAC2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1ccc(C(N=O)c2sccc2Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3OS/c18-12-7-8-24-17(12)16(22-23)11-6-5-10(9-13(11)19)21-15-4-2-1-3-14(15)20/h1-9,16,21H,20H2
InChIKeyVQEWYRXADBEBKD-UHFFFAOYSA-N
MW378.28 g/mol
LogP6.24
Rot. Bonds5

About 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine

2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine (PubChem CID 91231301) has the molecular formula C17H13Cl2N3OS and a molecular weight of 378.28 g/mol. Its IUPAC name is 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine
PubChem CID91231301
Molecular FormulaC17H13Cl2N3OS
Molecular Weight378.28 g/mol
Exact Mass377.02
IUPAC Name2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1ccc(C(N=O)c2sccc2Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3OS/c18-12-7-8-24-17(12)16(22-23)11-6-5-10(9-13(11)19)21-15-4-2-1-3-14(15)20/h1-9,16,21H,20H2
InChIKeyVQEWYRXADBEBKD-UHFFFAOYSA-N
XLogP6.24
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine (CID 91231301) is 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine is Nc1ccccc1Nc1ccc(C(N=O)c2sccc2Cl)c(Cl)c1.
What is the InChIKey of 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine?
The InChIKey is VQEWYRXADBEBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3OS/c18-12-7-8-24-17(12)16(22-23)11-6-5-10(9-13(11)19)21-15-4-2-1-3-14(15)20/h1-9,16,21H,20H2.
What are the key properties of 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine?
2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine has a molecular weight of 378.28 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-chloro-4-[(3-chlorothiophen-2-yl)-nitrosomethyl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 91231301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).