1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione

C20H16BrClN2O4 — CID 21400474

IUPAC1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c(NC3CCC(Cl)CC3)ccc(Br)c21
InChIInChI=1S/C20H16BrClN2O4/c21-15-7-8-16(23-11-3-1-10(22)2-4-11)18-17(15)19(25)13-6-5-12(24(27)28)9-14(13)20(18)26/h5-11,23H,1-4H2
InChIKeyBUKPUMLYHPDHQK-UHFFFAOYSA-N
MW463.72 g/mol
LogP5.09
Rot. Bonds3

About 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione

1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione (PubChem CID 21400474) has the molecular formula C20H16BrClN2O4 and a molecular weight of 463.72 g/mol. Its IUPAC name is 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione
PubChem CID21400474
Molecular FormulaC20H16BrClN2O4
Molecular Weight463.72 g/mol
Exact Mass462.00
IUPAC Name1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c(NC3CCC(Cl)CC3)ccc(Br)c21
InChIInChI=1S/C20H16BrClN2O4/c21-15-7-8-16(23-11-3-1-10(22)2-4-11)18-17(15)19(25)13-6-5-12(24(27)28)9-14(13)20(18)26/h5-11,23H,1-4H2
InChIKeyBUKPUMLYHPDHQK-UHFFFAOYSA-N
XLogP5.09
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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

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CID 2767819
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CID 46941382
6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione
CID 71355818
1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
CID 23455965
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione?
The IUPAC name of 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione (CID 21400474) is 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione.
What is the SMILES notation for 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione?
The canonical SMILES for 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c(NC3CCC(Cl)CC3)ccc(Br)c21.
What is the InChIKey of 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione?
The InChIKey is BUKPUMLYHPDHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O4/c21-15-7-8-16(23-11-3-1-10(22)2-4-11)18-17(15)19(25)13-6-5-12(24(27)28)9-14(13)20(18)26/h5-11,23H,1-4H2.
What are the key properties of 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione?
1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione has a molecular weight of 463.72 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione is sourced from PubChem (CID 21400474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).