1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione

C14H8BrN3O4 — CID 23455965

IUPAC1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
SMILESNc1cc(Br)c(N)c2c1C(=O)c1cc([N+](=O)[O-])ccc1C2=O
InChIInChI=1S/C14H8BrN3O4/c15-8-4-9(16)10-11(12(8)17)13(19)6-2-1-5(18(21)22)3-7(6)14(10)20/h1-4H,16-17H2
InChIKeyQXMBZXKAEXRXFV-UHFFFAOYSA-N
MW362.14 g/mol
LogP2.30
Rot. Bonds1

About 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione

1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione (PubChem CID 23455965) has the molecular formula C14H8BrN3O4 and a molecular weight of 362.14 g/mol. Its IUPAC name is 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
PubChem CID23455965
Molecular FormulaC14H8BrN3O4
Molecular Weight362.14 g/mol
Exact Mass360.97
IUPAC Name1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione
SMILESNc1cc(Br)c(N)c2c1C(=O)c1cc([N+](=O)[O-])ccc1C2=O
InChIInChI=1S/C14H8BrN3O4/c15-8-4-9(16)10-11(12(8)17)13(19)6-2-1-5(18(21)22)3-7(6)14(10)20/h1-4H,16-17H2
InChIKeyQXMBZXKAEXRXFV-UHFFFAOYSA-N
XLogP2.30
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-4,6-dinitro-9,10-dioxoanthracene-2-sulfonic acid;hydrochloride
CID 88774409
2,3-dichloro-6-nitronaphthalene-1,4-dione
CID 12883018
1,3,7-trinitrofluoren-9-one
CID 3117442
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
1-bromo-4-[(4-chlorocyclohexyl)amino]-6-nitroanthracene-9,10-dione
CID 21400474
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
3-bromo-7-nitro-9H-fluoren-2-amine
CID 125496214
2-chloro-6-nitronaphthalene-1,4-dione
CID 151632468
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione?
The IUPAC name of 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione (CID 23455965) is 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione?
The canonical SMILES for 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione is Nc1cc(Br)c(N)c2c1C(=O)c1cc([N+](=O)[O-])ccc1C2=O.
What is the InChIKey of 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione?
The InChIKey is QXMBZXKAEXRXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O4/c15-8-4-9(16)10-11(12(8)17)13(19)6-2-1-5(18(21)22)3-7(6)14(10)20/h1-4H,16-17H2.
What are the key properties of 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione?
1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione has a molecular weight of 362.14 g/mol, XLogP of 2.30, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2-bromo-6-nitroanthracene-9,10-dione is sourced from PubChem (CID 23455965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).