9-chloro-4-iodo-2-isocyano-6-nitroacridine

C14H5ClIN3O2 — CID 140768426

IUPAC9-chloro-4-iodo-2-isocyano-6-nitroacridine
SMILES[C-]#[N+]c1cc(I)c2nc3cc([N+](=O)[O-])ccc3c(Cl)c2c1
InChIInChI=1S/C14H5ClIN3O2/c1-17-7-4-10-13(15)9-3-2-8(19(20)21)6-12(9)18-14(10)11(16)5-7/h2-6H
InChIKeyCZTMEEZNZFWWFG-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.10
Rot. Bonds1

About 9-chloro-4-iodo-2-isocyano-6-nitroacridine

9-chloro-4-iodo-2-isocyano-6-nitroacridine (PubChem CID 140768426) has the molecular formula C14H5ClIN3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 9-chloro-4-iodo-2-isocyano-6-nitroacridine.

Molecular Properties

Compound Name9-chloro-4-iodo-2-isocyano-6-nitroacridine
PubChem CID140768426
Molecular FormulaC14H5ClIN3O2
Molecular Weight409.57 g/mol
Exact Mass408.91
IUPAC Name9-chloro-4-iodo-2-isocyano-6-nitroacridine
SMILES[C-]#[N+]c1cc(I)c2nc3cc([N+](=O)[O-])ccc3c(Cl)c2c1
InChIInChI=1S/C14H5ClIN3O2/c1-17-7-4-10-13(15)9-3-2-8(19(20)21)6-12(9)18-14(10)11(16)5-7/h2-6H
InChIKeyCZTMEEZNZFWWFG-UHFFFAOYSA-N
XLogP5.10
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-chloro-5-methoxy-3-nitroacridine
CID 10708528
2,4-dichloro-7-nitroquinazoline
CID 12703362
3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline
CID 10543399
4-chloro-1,3-dimethyl-7-nitropyrazolo[3,4-b]quinoline
CID 124927414
3,6-dinitroacridine-9-carbonitrile
CID 118429042
2,4-dichloro-6-nitroquinazoline
CID 12703366
2-(2-chloro-6-nitroacridin-9-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3077591
4-chloro-7-nitro-2-propylquinazoline
CID 106584339
(4-nitrophenyl) 9-chloro-6-methylacridine-4-carboxylate
CID 71402976
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
9-chloro-2-methyl-1,6-dinitro-2,3-dihydroacridine
CID 144939722
1,4-dichloro-6-nitrophthalazine
CID 10800302

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-iodo-2-isocyano-6-nitroacridine?
The IUPAC name of 9-chloro-4-iodo-2-isocyano-6-nitroacridine (CID 140768426) is 9-chloro-4-iodo-2-isocyano-6-nitroacridine.
What is the SMILES notation for 9-chloro-4-iodo-2-isocyano-6-nitroacridine?
The canonical SMILES for 9-chloro-4-iodo-2-isocyano-6-nitroacridine is [C-]#[N+]c1cc(I)c2nc3cc([N+](=O)[O-])ccc3c(Cl)c2c1.
What is the InChIKey of 9-chloro-4-iodo-2-isocyano-6-nitroacridine?
The InChIKey is CZTMEEZNZFWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClIN3O2/c1-17-7-4-10-13(15)9-3-2-8(19(20)21)6-12(9)18-14(10)11(16)5-7/h2-6H.
What are the key properties of 9-chloro-4-iodo-2-isocyano-6-nitroacridine?
9-chloro-4-iodo-2-isocyano-6-nitroacridine has a molecular weight of 409.57 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-iodo-2-isocyano-6-nitroacridine is sourced from PubChem (CID 140768426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).