2-bromo-3-(heptylamino)naphthalene-1,4-dione

C17H20BrNO2 — CID 171665801

IUPAC2-bromo-3-(heptylamino)naphthalene-1,4-dione
SMILESCCCCCCCNC1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20BrNO2/c1-2-3-4-5-8-11-19-15-14(18)16(20)12-9-6-7-10-13(12)17(15)21/h6-7,9-10,19H,2-5,8,11H2,1H3
InChIKeyPDCJJQITBKJSHT-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.23
Rot. Bonds7

About 2-bromo-3-(heptylamino)naphthalene-1,4-dione

2-bromo-3-(heptylamino)naphthalene-1,4-dione (PubChem CID 171665801) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-3-(heptylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-(heptylamino)naphthalene-1,4-dione
PubChem CID171665801
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-bromo-3-(heptylamino)naphthalene-1,4-dione
SMILESCCCCCCCNC1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H20BrNO2/c1-2-3-4-5-8-11-19-15-14(18)16(20)12-9-6-7-10-13(12)17(15)21/h6-7,9-10,19H,2-5,8,11H2,1H3
InChIKeyPDCJJQITBKJSHT-UHFFFAOYSA-N
XLogP4.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
N-nonadecylaniline
CID 54509054
2,6-dibromo-N-decylaniline
CID 107599083
N-heptylaniline;hydrate
CID 174886464
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
2-chloro-3-(heptylamino)-5-nitronaphthalene-1,4-dione
CID 163260562
[2-[1-(octylcarbamoyloxy)-3-oxoinden-2-yl]-3-oxoinden-1-yl] formate
CID 170384948
2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione
CID 20725728
2-nitro-1-(pentylamino)anthracene-9,10-dione
CID 70630487

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(heptylamino)naphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-(heptylamino)naphthalene-1,4-dione (CID 171665801) is 2-bromo-3-(heptylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-(heptylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-(heptylamino)naphthalene-1,4-dione is CCCCCCCNC1=C(Br)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-3-(heptylamino)naphthalene-1,4-dione?
The InChIKey is PDCJJQITBKJSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-3-4-5-8-11-19-15-14(18)16(20)12-9-6-7-10-13(12)17(15)21/h6-7,9-10,19H,2-5,8,11H2,1H3.
What are the key properties of 2-bromo-3-(heptylamino)naphthalene-1,4-dione?
2-bromo-3-(heptylamino)naphthalene-1,4-dione has a molecular weight of 350.26 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(heptylamino)naphthalene-1,4-dione is sourced from PubChem (CID 171665801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).