2-nitro-1-(pentylamino)anthracene-9,10-dione

C19H18N2O4 — CID 70630487

IUPAC2-nitro-1-(pentylamino)anthracene-9,10-dione
SMILESCCCCCNc1c([N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c1-2-3-6-11-20-17-15(21(24)25)10-9-14-16(17)19(23)13-8-5-4-7-12(13)18(14)22/h4-5,7-10,20H,2-3,6,11H2,1H3
InChIKeyBXKCXQUNXWXQJD-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.97
Rot. Bonds6

About 2-nitro-1-(pentylamino)anthracene-9,10-dione

2-nitro-1-(pentylamino)anthracene-9,10-dione (PubChem CID 70630487) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-nitro-1-(pentylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-nitro-1-(pentylamino)anthracene-9,10-dione
PubChem CID70630487
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-nitro-1-(pentylamino)anthracene-9,10-dione
SMILESCCCCCNc1c([N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c1-2-3-6-11-20-17-15(21(24)25)10-9-14-16(17)19(23)13-8-5-4-7-12(13)18(14)22/h4-5,7-10,20H,2-3,6,11H2,1H3
InChIKeyBXKCXQUNXWXQJD-UHFFFAOYSA-N
XLogP3.97
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.97
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': 'Aliphatic_long_chain', '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-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
CID 163260562
2-chloro-6-nitro-N-octylaniline
CID 115569026
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-butyl-3-chloro-2,6-dinitroaniline
CID 11832572
1-(3-aminopropylamino)-2-chloroanthracene-9,10-dione
CID 140996904
1-[2-(dimethylamino)ethylamino]-2-[3-[1-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-2-yl]propyl]anthracene-9,10-dione
CID 140546332
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2-fluoro-1-(propylamino)fluoren-9-one
CID 70613596
2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(pentylamino)anthracene-9,10-dione?
The IUPAC name of 2-nitro-1-(pentylamino)anthracene-9,10-dione (CID 70630487) is 2-nitro-1-(pentylamino)anthracene-9,10-dione.
What is the SMILES notation for 2-nitro-1-(pentylamino)anthracene-9,10-dione?
The canonical SMILES for 2-nitro-1-(pentylamino)anthracene-9,10-dione is CCCCCNc1c([N+](=O)[O-])ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-nitro-1-(pentylamino)anthracene-9,10-dione?
The InChIKey is BXKCXQUNXWXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-3-6-11-20-17-15(21(24)25)10-9-14-16(17)19(23)13-8-5-4-7-12(13)18(14)22/h4-5,7-10,20H,2-3,6,11H2,1H3.
What are the key properties of 2-nitro-1-(pentylamino)anthracene-9,10-dione?
2-nitro-1-(pentylamino)anthracene-9,10-dione has a molecular weight of 338.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(pentylamino)anthracene-9,10-dione is sourced from PubChem (CID 70630487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).