4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile

C16H9Cl3N4O4 — CID 89304827

IUPAC4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1c(Cl)c(C#N)c(CO)c(C#N)c1Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H9Cl3N4O4/c1-27-16-13(19)8(4-20)10(6-24)9(5-21)14(16)22-15-11(17)2-7(23(25)26)3-12(15)18/h2-3,22,24H,6H2,1H3
InChIKeyUDIBVQLHYSQSEB-UHFFFAOYSA-N
MW427.63 g/mol
LogP4.54
Rot. Bonds5

About 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile

4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile (PubChem CID 89304827) has the molecular formula C16H9Cl3N4O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile
PubChem CID89304827
Molecular FormulaC16H9Cl3N4O4
Molecular Weight427.63 g/mol
Exact Mass425.97
IUPAC Name4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1c(Cl)c(C#N)c(CO)c(C#N)c1Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H9Cl3N4O4/c1-27-16-13(19)8(4-20)10(6-24)9(5-21)14(16)22-15-11(17)2-7(23(25)26)3-12(15)18/h2-3,22,24H,6H2,1H3
InChIKeyUDIBVQLHYSQSEB-UHFFFAOYSA-N
XLogP4.54
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-chloro-6-(2,6-dichloro-4-nitroanilino)-2,5-dimethoxybenzene-1,3-dicarbonitrile
CID 90307343
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
CID 89300273
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
[2-chloro-6-(2-methoxy-5-nitrophenoxy)phenyl]methanol
CID 61031935
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-nitrobenzonitrile
CID 133475329
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile?
The IUPAC name of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile (CID 89304827) is 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile is COc1c(Cl)c(C#N)c(CO)c(C#N)c1Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile?
The InChIKey is UDIBVQLHYSQSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N4O4/c1-27-16-13(19)8(4-20)10(6-24)9(5-21)14(16)22-15-11(17)2-7(23(25)26)3-12(15)18/h2-3,22,24H,6H2,1H3.
What are the key properties of 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile?
4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile has a molecular weight of 427.63 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,6-dichloro-4-nitroanilino)-2-(hydroxymethyl)-5-methoxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 89304827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).