2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene

C13H6Cl2N2O4 — CID 21483257

IUPAC2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl2N2O4/c14-10-5-8(16-7-18)1-3-12(10)21-13-4-2-9(17(19)20)6-11(13)15/h1-6H
InChIKeyHNXMSIUTGXLGJQ-UHFFFAOYSA-N
MW325.11 g/mol
LogP4.66
Rot. Bonds4

About 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene

2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene (PubChem CID 21483257) has the molecular formula C13H6Cl2N2O4 and a molecular weight of 325.11 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
PubChem CID21483257
Molecular FormulaC13H6Cl2N2O4
Molecular Weight325.11 g/mol
Exact Mass323.97
IUPAC Name2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl2N2O4/c14-10-5-8(16-7-18)1-3-12(10)21-13-4-2-9(17(19)20)6-11(13)15/h1-6H
InChIKeyHNXMSIUTGXLGJQ-UHFFFAOYSA-N
XLogP4.66
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-chloro-1-(2,5-dimethylphenoxy)-4-isocyanatobenzene
CID 169355091
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
5-nitro-2-(2,4,5-trichlorophenoxy)benzonitrile
CID 2686879
2-chloro-4-isocyanato-1-(4-methoxyphenoxy)benzene
CID 163961993
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
4-chloro-2-(2-chloro-4-nitrophenoxy)aniline
CID 67390461
(2-chloro-4-nitrophenyl) nitrite
CID 174647913
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene (CID 21483257) is 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene is O=C=Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene?
The InChIKey is HNXMSIUTGXLGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2N2O4/c14-10-5-8(16-7-18)1-3-12(10)21-13-4-2-9(17(19)20)6-11(13)15/h1-6H.
What are the key properties of 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene?
2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene has a molecular weight of 325.11 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-4-nitrophenoxy)-4-isocyanatobenzene is sourced from PubChem (CID 21483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).