1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione

C16H10ClNO4 — CID 134936639

IUPAC1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione
SMILESCc1cc2c(cc1C)C(=O)c1c([N+](=O)[O-])ccc(Cl)c1C2=O
InChIInChI=1S/C16H10ClNO4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18(21)22)4-3-11(17)13(14)15(9)19/h3-6H,1-2H3
InChIKeyGIRGSZWFUJIRIV-UHFFFAOYSA-N
MW315.71 g/mol
LogP3.64
Rot. Bonds1

About 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione

1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione (PubChem CID 134936639) has the molecular formula C16H10ClNO4 and a molecular weight of 315.71 g/mol. Its IUPAC name is 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione
PubChem CID134936639
Molecular FormulaC16H10ClNO4
Molecular Weight315.71 g/mol
Exact Mass315.03
IUPAC Name1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione
SMILESCc1cc2c(cc1C)C(=O)c1c([N+](=O)[O-])ccc(Cl)c1C2=O
InChIInChI=1S/C16H10ClNO4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18(21)22)4-3-11(17)13(14)15(9)19/h3-6H,1-2H3
InChIKeyGIRGSZWFUJIRIV-UHFFFAOYSA-N
XLogP3.64
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

1-bromo-5-chloro-2,3-dimethyl-8-nitroanthracene-9,10-dione
CID 134936770
8-chloro-5-nitro-9,10-dioxoanthracene-2-sulfonic acid
CID 3090905
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
CID 134936765
4-chloro-7-nitroisoindole-1,3-dione
CID 86197598
4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
4-chloro-7-nitro-1H-indole-2,3-dione
CID 18070554
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
7-methyl-4-nitroindeno[2,1-b]pyridin-9-one
CID 59938912
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione?
The IUPAC name of 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione (CID 134936639) is 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione?
The canonical SMILES for 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione is Cc1cc2c(cc1C)C(=O)c1c([N+](=O)[O-])ccc(Cl)c1C2=O.
What is the InChIKey of 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione?
The InChIKey is GIRGSZWFUJIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO4/c1-7-5-9-10(6-8(7)2)16(20)14-12(18(21)22)4-3-11(17)13(14)15(9)19/h3-6H,1-2H3.
What are the key properties of 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione?
1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione has a molecular weight of 315.71 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-dimethyl-4-nitroanthracene-9,10-dione is sourced from PubChem (CID 134936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).