3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide

C13H9Cl3N2O4 — CID 154185441

IUPAC3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1C=C(Cl)C([N+](=O)[O-])=C(Cl)C1(O)Cl
InChIInChI=1S/C13H9Cl3N2O4/c14-9-6-8(12(19)17-7-4-2-1-3-5-7)13(16,20)11(15)10(9)18(21)22/h1-6,8,20H,(H,17,19)
InChIKeyGIIIDAZGVLEGRX-UHFFFAOYSA-N
MW363.58 g/mol
LogP3.03
Rot. Bonds3

About 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide

3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 154185441) has the molecular formula C13H9Cl3N2O4 and a molecular weight of 363.58 g/mol. Its IUPAC name is 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide
PubChem CID154185441
Molecular FormulaC13H9Cl3N2O4
Molecular Weight363.58 g/mol
Exact Mass361.96
IUPAC Name3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1C=C(Cl)C([N+](=O)[O-])=C(Cl)C1(O)Cl
InChIInChI=1S/C13H9Cl3N2O4/c14-9-6-8(12(19)17-7-4-2-1-3-5-7)13(16,20)11(15)10(9)18(21)22/h1-6,8,20H,(H,17,19)
InChIKeyGIIIDAZGVLEGRX-UHFFFAOYSA-N
XLogP3.03
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2,2-dichloro-N-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2885035
trans-(1R,3R)-2,2-dichloro-N-(3-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2267020
(1S)-2,2-dichloro-N-phenylcyclopropane-1-carboxamide
CID 7946169
2-chloro-2-(4-chlorophenyl)-N-phenyl-3H-pyridine-3-carboxamide
CID 142648962
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
CID 122396351
1-(4-nitrophenyl)-2,4,6-trioxo-N-phenyl-1,3-diazinane-5-carboxamide
CID 134156117
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
2,5-dioxo-N-phenylcyclopentane-1-carboxamide
CID 75388196
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
1-(2-methyl-6-nitrophenyl)-3-phenylurea
CID 3703717
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide (CID 154185441) is 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide is O=C(Nc1ccccc1)C1C=C(Cl)C([N+](=O)[O-])=C(Cl)C1(O)Cl.
What is the InChIKey of 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is GIIIDAZGVLEGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O4/c14-9-6-8(12(19)17-7-4-2-1-3-5-7)13(16,20)11(15)10(9)18(21)22/h1-6,8,20H,(H,17,19).
What are the key properties of 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide?
3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 363.58 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-6-hydroxy-4-nitro-N-phenylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 154185441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).